Spirocyclic azetidines, R = Trifluoromethyl
DOI: 10.14469/hpc/13664 Metadata
Created: 2024-01-20 07:20
Last modified: 2024-05-25 07:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13611 | “Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13688 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl cis G =-1788.243060 2nd step, TS G = -1788.241155 |
| 10.14469/hpc/13668 | 4-trifluoromethyl methylenecyclohexane, axial, G = -611.160672 |
| 10.14469/hpc/13703 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl cis G =-1788.243060 2nd step, TS G = -1788.241155 IRC |
| 10.14469/hpc/13669 | 4-trifluoromethyl methylenecyclohexane, equatorial, G = -611.164217 |
| 10.14469/hpc/13677 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl cis G =-1788.243060 IRC |
| 10.14469/hpc/13670 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl trans, G = -1788.242385 |
| 10.14469/hpc/13672 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl trans, G = -1788.242385, IRC |
| 10.14469/hpc/13696 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl trans, G = -1788.242385, ==> 2nd step TS G = -1788.240431 IRC |
| 10.14469/hpc/13675 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl cis G =-1788.243060 |
| 10.14469/hpc/13865 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl( cis G = -1788.243777) => chair CF3, trans, alt pi-face, G= -1788.237819 IRC |
| 10.14469/hpc/13684 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl trans, G = -1788.242385, ==> 2nd step TS G = -1788.240431 |
| 10.14469/hpc/13864 | B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl( cis G = -1788.243777) => chair CF3, trans alt pi-face, G = -1788.237819 |