Dataset

Cationic_phenoxyimine_complexes_of_yttrium

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Name :

Cationic_phenoxyimine_complexes_of_yttrium

Extended ID :

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

ColabFit ID :

DS_y6bp7td4dle0_0

Files :

colabfitspec.json

Description :

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.

Authors :

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

DOI :

10.60732/bd18acbe https://commons.datacite.org/doi.org/10.60732/bd18acbe https://doi.datacite.org/dois/10.60732%2Fbd18acbe https://doi.org/10.60732/bd18acbe Cite as: Oswald, A. D., Verrieux, L., Breuil, P. R., Olivier-Bourbigou, H., Thuilliez, J., Vaultier, F., Taoufik, M., Perrin, L., and Boisson, C. "Cationic phenoxyimine complexes of yttrium." ColabFit, 2023. https://doi.org/10.60732/bd18acbe.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

109

Num. Atoms :

9,074

Downloads :

Calculated Property Types :

cauchy_stress energy

Elements :

Al (0.22%) B (0.01%) C (38.81%) F (0.22%) H (57.42%) N (1.08%) O (1.12%) Si (0.03%) Y (1.08%)

Methods :

DFT-B3PW91+D3(BJ)

Software :

Gaussian 09

Publication Link :

https://doi.org/10.1021/acs.organomet.2c00238

Data Source Link :

https://pubs.acs.org/doi/suppl/10.1021/acs.organomet.2c00238/suppl_file/om2c00238_si_001.xyz

Configuration Sets by Name :

Configuration Sets by ID :

Name: Cationic_phenoxyimine_complexes_of_yttrium Extended ID: Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 Description: 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. Authors: Alexis D. Oswald Ludmilla Verrieux Pierre-Alain R. Breuil Hélène Olivier-Bourbigou Julien Thuilliez Florent Vaultier Mostafa Taoufik Lionel Perrin Christophe Boisson DOI: 10.60732/bd18acbe Calculated Property Types: cauchy_stress energy Elements: Al (0.22%) B (0.01%) C (38.81%) F (0.22%) H (57.42%) N (1.08%) O (1.12%) Si (0.03%) Y (1.08%) Methods: DFT-B3PW91+D3(BJ) Software: Gaussian 09 Number of Configurations: 109 Number of Atoms: 9,074 Publication Link: https://doi.org/10.1021/acs.organomet.2c00238 Data Source Link: https://pubs.acs.org/doi/suppl/10.1021/acs.organomet.2c00238/suppl_file/om2c00238_si_001.xyz

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