Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection.

DOI: 10.14469/hpc/4704 Metadata

Created: 2018-09-08 09:03

Last modified: 2018-10-12 08:23

Author: Henry Rzepa

Gaussian 16 calculations

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DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

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DOIDescription
10.14469/hpc/4721 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,R-S-prolinol =C-Cl -2493.038743 => 1R2R3S
10.14469/hpc/4729 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2493.028376 (7.4) => 1S2R3S -2493.027761
10.14469/hpc/4711 OC: TS3, C-C bond formation with di-isopropyl amine present (S)-prolinol, -2861.847375. Product = (1S,2S,3R)
10.14469/hpc/4691 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2861.839094
10.14469/hpc/4728 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2493.029335 (6.8) => 1S2S3S -2493.027611
10.14469/hpc/4700 OC: TS3, C-C bond formation with di-isopropyl amine present(S)_prolinol, -2861.846718. Product = (1R,2R,3S) ≡ 4c
10.14469/hpc/4735 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.844992 => 1S,2R,3S -2861.844629 Gibbs_Energy
10.14469/hpc/4695 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,R-S-prolinol =C-Cl -2861.832768
10.14469/hpc/4694 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.826082
10.14469/hpc/4717 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2493.029335 => 1S2S3R
10.14469/hpc/4725 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,R-S-prolinol =C-Cl -2493.040171 (0.0) => 1R2S3S
10.14469/hpc/4712 OC: TS3, C-C bond formation with di-isopropyl amine present (S)-prolinol,-2861.844992. Product = (1S,2R,3R)
10.14469/hpc/4699 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,R-S-prolinol =C-Cl -2861.833579
10.14469/hpc/4718 OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2493.028376 => 1S2R3R
10.14469/hpc/4734 OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2861.847375 => 1S,2S,3S -2861.844938
10.14469/hpc/4696 OC: TS3, C-C bond formation with di-isopropyl amine present (S)-prolinol, -2861.847837. Product = (1R,2S,3S) ≡ 4a

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