colabfit/Cationic_phenoxyimine_complexes_of_yttrium

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

null

[]

null

[]

null

-1,532.537855

null

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MD_1086845055867124744315202

2024-08-16T14:45:37

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PO_7107206570940437978668648

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MD_6375581487165449556221870

null

[ "cationic_phenoxyimine_complexes_yttrium__41tI21tIp*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

5586860363955753968267593929204340442154380942456882658086543367262564072118244962775636318231872557776946744917422401344223522925184661293307199610459964

CO_5586860363955753968267593

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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111,211.556887

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2023-12-05T14:23:25

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C11H23Al

AlC11H23

A23B11C

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[ "Al", "C", "H" ]

[ 0.02857142857142857, 0.3142857142857143, 0.6571428571428571 ]

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

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[]

null

[]

null

-675.396133

null

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MD_1086845055867124744315202

2024-08-16T15:04:28

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PO_1014484699239620622409791

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MD_1308665605932469327949761

null

[ "cationic_phenoxyimine_complexes_yttrium__AlEt2(anti-allyl)" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

640360959900248589165673552065569596032117515787248409351463589290858638172776506796679527402217521567314857784687763081500161381285146776082330758814604

CO_6403609599002485891656735

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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2023-12-05T14:23:25

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C22H46Al2

AlC11H23

A23B11C

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[ "Al", "C", "H" ]

[ 0.02857142857142857, 0.3142857142857143, 0.6571428571428571 ]

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

null

[]

null

[]

null

-1,350.798779

null

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MD_1086845055867124744315202

2024-08-16T14:39:30

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PO_3999011869445565433488859

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MD_5784544761366609672168268

null

[ "cationic_phenoxyimine_complexes_yttrium__Al2Et4(syn-allyl)2" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

4088142480614331845267229138736249345237079263686091255989316888306013877811015868154560561602198602336775418856208229247442973767961115561975901637901637

CO_4088142480614331845267229

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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DFT-B3PW91+D3(BJ)

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null

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MD_1086845055867124744315202

2024-08-16T14:18:00

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PO_1122122807637551247348576

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MD_8328787306250381300643667

null

[ "cationic_phenoxyimine_complexes_yttrium__21cI21tIs*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_1811234135526889256611896

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C40H59NO3SiY

A59B40C3DEF

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[ "C", "H", "N", "O", "Si", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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null

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null

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MD_1086845055867124744315202

2024-08-16T14:16:55

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PO_1724391484151559467110293

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MD_3241055851357859383303321

null

[ "cationic_phenoxyimine_complexes_yttrium__5_" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_1011517894530694617703873

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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null

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null

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null

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MD_1086845055867124744315202

2024-08-16T15:37:59

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PO_7132278953793794822489653

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MD_9376415097470436698481396

null

[ "cationic_phenoxyimine_complexes_yttrium__41tI34cIs*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

9958960047985860158530388304301438718394886047112974144711072134221790411035139112548528228509548479859327727950608122148918379736725535785749422658323403

CO_9958960047985860158530388

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

[ 0.39325842696629215, 0.5730337078651685, 0.011235955056179775, 0.011235955056179775, 0.011235955056179775 ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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null

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null

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MD_1086845055867124744315202

2024-08-16T14:34:51

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PO_1179107310499861336829881

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MD_1110281419505879346782350

null

[ "cationic_phenoxyimine_complexes_yttrium__14tI43cIs*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_3952292614312532143714723

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T15:14:42

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PO_8404768305906281401190188

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MD_1261320347449342817516933

null

[ "cationic_phenoxyimine_complexes_yttrium__114cI34cIp*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_9375015422395412851193370

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T14:42:55

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PO_1225660922546913352387973

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MD_4745223952681773195453191

null

[ "cationic_phenoxyimine_complexes_yttrium__34cI21tIs*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_8720281599297816272765421

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

[ 0.39325842696629215, 0.5730337078651685, 0.011235955056179775, 0.011235955056179775, 0.011235955056179775 ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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null

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MD_1086845055867124744315202

2024-08-16T15:12:02

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PO_1476545731914815144537238

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MD_1254883110014463224814638

null

[ "cationic_phenoxyimine_complexes_yttrium__14tI43tIp*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_9248830240224956280757825

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

null

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null

[]

null

-1,532.596345

null

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MD_1086845055867124744315202

2024-08-16T14:26:10

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MD_1178731858956989996893071

null

[ "cationic_phenoxyimine_complexes_yttrium__34cI34tIs" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_7142707159874348840039761

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

[ 0.39325842696629215, 0.5730337078651685, 0.011235955056179775, 0.011235955056179775, 0.011235955056179775 ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T14:44:12

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PO_7135591462056858327324786

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MD_1189901197500019465644632

null

[ "cationic_phenoxyimine_complexes_yttrium__34cI34cIp" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_8343420194343760199889374

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T15:04:59

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MD_6395894371355700263348350

null

[ "cationic_phenoxyimine_complexes_yttrium__14cI_34cIp" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_9963786641404529503147833

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

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[]

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MD_1086845055867124744315202

2024-08-16T14:40:03

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PO_1184031738357380557118233

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MD_8264817698101574301784134

null

[ "cationic_phenoxyimine_complexes_yttrium__14cI34tIs" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_4195472077742411476800946

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C6H15Al

AlC6H15

A15B6C

[ 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 13, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "Al", "C", "H" ]

[ 0.045454545454545456, 0.2727272727272727, 0.6818181818181818 ]

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

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[]

null

[]

null

-480.068873

null

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MD_1086845055867124744315202

2024-08-16T14:52:22

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PO_1194849442666008951683266

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MD_8462114929629466406253973

null

[ "cationic_phenoxyimine_complexes_yttrium__AlEt3" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_1286291907139036295946665

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 1, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 39, 6, 6, 1, 1, 6, 1, 6, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1 ]

[ "C", "H", "N", "O", "Y" ]

[ 0.39325842696629215, 0.5730337078651685, 0.011235955056179775, 0.011235955056179775, 0.011235955056179775 ]

5

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T15:18:44

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PO_7401693015061744080795665

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MD_9746943218302965837088745

null

[ "cationic_phenoxyimine_complexes_yttrium__41tI21tIs*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_3401119344827288285552706

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T14:53:11

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PO_7387974770865313354955450

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MD_6466597373511055250571848

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[ "cationic_phenoxyimine_complexes_yttrium__14tI43tIs*" ]

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2023-12-05T19:23:18

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CO_4238258086710066587455345

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T15:32:19

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PO_1183459628277130725046223

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MD_1130250447857559764601649

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[ "cationic_phenoxyimine_complexes_yttrium__34cI_34cIp" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_6905570749044507636827138

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

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10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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Gaussian 09

DFT-B3PW91+D3(BJ)

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MD_1086845055867124744315202

2024-08-16T15:23:03

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PO_3489032768153643913351617

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MD_6296211009975054630828499

null

[ "cationic_phenoxyimine_complexes_yttrium__34cI_34tIs" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

11017467750097839965824375007748807454959941506642544834388711045187976155223367046706259722541335030416668416057805076604076024749274600656508570672852277

CO_1101746775009783996582437

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C35H51NOY

A51B35CDE

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[ "C", "H", "N", "O", "Y" ]

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Gaussian 09

DFT-B3PW91+D3(BJ)

null

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null

[]

null

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null

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MD_1086845055867124744315202

2024-08-16T15:29:29

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PO_7436128299648116374139632

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MD_2544257267505780902963012

null

[ "cationic_phenoxyimine_complexes_yttrium__34tI34tIp*" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

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CO_2810712687686238471673065

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

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CC0-1.0

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10.60732/bd18acbe

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DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C4H6

C2H3

A3B2

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1

Gaussian 09

DFT-B3PW91+D3(BJ)

null

[]

null

[]

null

-155.975293

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

MD_1086845055867124744315202

2024-08-16T14:20:58

1073474273216895459994318558461524164293489870068884272620792072403459010965545069993695647039278758417750059123702105214887465037837818156605635187624842

PO_1073474273216895459994318

{"dispersion": -0.01080484, "enthalpy": -155.884887, "gibbs-energy": -155.917015, "hash": "7105057106821999007103475731425684017585278330675594722006336960676748172459776164861908337365217098920612553905013855529882180721099428167272122570523859", "id": "MD_7105057106821999007103475"}

MD_7105057106821999007103475

null

[ "cationic_phenoxyimine_complexes_yttrium__butadiene_trans" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

11447902685477406927858845241026181827551295775055781779730668829554916845345823095907583704816359504409519645152983883367763347659773126135747648902484545

CO_1144790268547740692785884

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

9

109

9,074

0

109

0

109

0

109

-1,477.12264

111,211.556887

0

2023-12-05T14:23:25

[ [ 0, 0, 0 ] ]

[ 0 ]

2023

[ 0.38814194401586954, 0.5741679523914481, 0.010800088163985012, 0.011240908089045624, 0.010800088163985012, 0.002204099625303064, 0.00033061494379545955, 0.00011020498126515319, 0.002204099625303064 ]

CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792

DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

C11H23Al

AlC11H23

A23B11C

[ 6, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 13, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "Al", "C", "H" ]

[ 0.02857142857142857, 0.3142857142857143, 0.6571428571428571 ]

3

35

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -10.86185611, 4.70584271, 0.00095573 ], [ -10.19049651, 4.93578487, 0.83200568 ], [ -10.47947105, 3.69237755, -0.83377917 ], [ -9.40937831, 2.74955209, -0.4167504 ], [ -9.1534223, 2.00785807, -1.17038144 ], [ -8.51435553, 3.23687028, -0.02377326 ], [ -10.15625873, 2.93542164, 2.92803729 ], [ -10.95854705, 3.5454354, 3.3655811 ], [ -10.17069806, 2.00253398, 3.5127902 ], [ -12.27344828, 1.24141162, 0.82692269 ], [ -11.92604093, 0.20264132, 0.94053336 ], [ -12.61993957, 1.30482995, -0.21286715 ], [ -10.68720327, 2.40156764, 1.08948163 ], [ -11.22016543, 3.34060741, -2.09227132 ], [ -12.17538928, 3.85496171, -2.20160914 ], [ -10.59138829, 3.60276436, -2.95147211 ], [ -11.39639926, 2.26258223, -2.15287421 ], [ -11.973037, 5.69586119, -0.19541761 ], [ -12.72919228, 5.30645531, -0.88403751 ], [ -12.48562826, 5.85023127, 0.76285724 ], [ -11.48295445, 7.05992693, -0.70485261 ], [ -10.98111302, 6.92222713, -1.66983792 ], [ -10.72133506, 7.44837664, -0.01774442 ], [ -8.80590489, 3.63136062, 3.12180993 ], [ -7.97575389, 3.01599641, 2.75844359 ], [ -8.75208672, 4.58413273, 2.58253404 ], [ -8.60021774, 3.85539406, 4.17603912 ], [ -12.61071621, 8.07564911, -0.84673103 ], [ -13.11322266, 8.24794463, 0.11121911 ], [ -12.23670463, 9.04089025, -1.20156228 ], [ -13.36859124, 7.73313259, -1.55951116 ], [ -13.45300007, 1.48325035, 1.77996227 ], [ -14.26906598, 0.76644097, 1.62346251 ], [ -13.15404816, 1.39882748, 2.83060258 ], [ -13.88038754, 2.48412089, 1.65219097 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

6515998026798847064711660439707427730809665112113438368096234330605217977067547124112927303516127606653655287851279793027104919159911849126642698375385155

1

Gaussian 09

DFT-B3PW91+D3(BJ)

null

[]

null

[]

null

-675.397963

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

MD_1086845055867124744315202

2024-08-16T15:08:20

278470111849036724755003228759245746196627343773576331621469665471216845308700511796141656471494419369838936246620933297932040110717394092345093927228765

PO_2784701118490367247550032

{"dispersion": -0.05837753, "enthalpy": -675.067752, "gibbs-energy": -675.133716, "hash": "5742428726984011432710126485340274169304613297565964189512353981331840383890360362039441906978913319278396991358466131507915266750848906535480291390657465", "id": "MD_5742428726984011432710126"}

MD_5742428726984011432710126

null

[ "cationic_phenoxyimine_complexes_yttrium__AlEt2(syn-allyl)" ]

[ "DS_y6bp7td4dle0_0" ]

2023-12-05T19:23:18

4866148544245623768234984259334654826350330419921379768848446504307087799226272676714635510209687508729501169372409200302119770755436357937671344273550338

CO_4866148544245623768234984

Cationic_phenoxyimine_complexes_of_yttrium

[ "Alexis D. Oswald", "Ludmilla Verrieux", "Pierre-Alain R. Breuil", "Hélène Olivier-Bourbigou", "Julien Thuilliez", "Florent Vaultier", "Mostafa Taoufik", "Lionel Perrin", "Christophe Boisson" ]

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.

[ "C", "H", "N", "O", "Y", "Al", "Si", "B", "F" ]

9

109

9,074

0

109

0

109

0

109

-1,477.12264

111,211.556887

0

2023-12-05T14:23:25

[ [ 0, 0, 0 ] ]

[ 0 ]

2023

[ 0.38814194401586954, 0.5741679523914481, 0.010800088163985012, 0.011240908089045624, 0.010800088163985012, 0.002204099625303064, 0.00033061494379545955, 0.00011020498126515319, 0.002204099625303064 ]

CC0-1.0

{'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None}

10.60732/bd18acbe

10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792

DS_y6bp7td4dle0_0

Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0

Datasets:

colabfit
/

Cationic_phenoxyimine_complexes_of_yttrium

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Cite this dataset