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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 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) â¡ 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) â¡ 4a |