Spirocyclic-azetidines, R = t-Butyl
DOI: 10.14469/hpc/13645 Metadata
Created: 2024-01-18 08:06
Last modified: 2024-05-26 14:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian16 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/13665 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559, IRC |
| 10.14469/hpc/13662 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559, ==> 2nd step G = -1608.269820, IRC |
| 10.14469/hpc/13637 | B3LYP/Def2-TZVPP, GD3BJ, TS Chair, t-butyl cis, alt face of alkene, G = -1608.261960 |
| 10.14469/hpc/13634 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559 |
| 10.14469/hpc/13878 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans with t-butyl group equatorial, G = -1608.268690, DG = 1.8 (-1608.264075 alt pi-face trans, -1608.271559 cis) IRC ==> 2nd step G = -1608.266205, IRC |
| 10.14469/hpc/13650 | 4-t-butylmethylenecyclohexane, equatorial, G = -431.187130 |
| 10.14469/hpc/13666 | B3LYP/Def2-TZVPP, GD3BJ, TS Chair, t-butyl trans, G = -1608.264075, IRC |
| 10.14469/hpc/13874 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl alt pi-face tran trans with t-butyl group equatorial, G = -1608.268690, DG = 1.8 (-1608.264075 alt trans, -1608.271559 cis) IRC ==> 2nd step G = -1608.266205 |
| 10.14469/hpc/13871 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans with t-butyl group equatorial, G = -1608.268690, DG = 1.8 (-1608.264075 alt trans, -1608.271559 cis) IRC |
| 10.14469/hpc/13839 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans, alt pi-face, with t-butyl group equatorial, G = -1608.268690, DG = 1.8 higher than cis. |
| 10.14469/hpc/14294 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl, cis alt pi-face TS G -1608.271557 |
| 10.14469/hpc/13636 | B3LYP/Def2-TZVPP, GD3BJ, TS, Chair, t-Butyl, trans, G =-1608.264075 ==> 2nd step G = -1608.263154 |
| 10.14469/hpc/13659 | 4-t-butylmethylenecyclohexane, axial, G -431.179002 |
| 10.14469/hpc/13633 | B3LYP/Def2-TZVPP, GD3BJ, TS Chair, t-butyl trans, G = -1608.264075 |
| 10.14469/hpc/13638 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559, ==> 2nd step G = -1608.269820 |
| 10.14469/hpc/13660 | B3LYP/Def2-TZVPP, GD3BJ, TS, Chair, t-Butyl, trans, G =-1608.264075 ==> 2nd step G = -1608.263154, IRC |