Spirocyclic azetidines, R = Me, boat conformations
DOI: 10.14469/hpc/13648 Metadata
Created: 2024-01-18 09:37
Last modified: 2024-05-28 17:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13644 | Spirocyclic azetidines, R = Me |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13618 | B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G =-1490.343617 IRC |
| 10.14469/hpc/13628 | B3LYP/Def2-TZVPP, GD3BJ, Methyl boat product, cis G = -1490.373898 |
| 10.14469/hpc/13616 | B3LYP/Def2-TZVPP, GD3BJ, initial TS boat Methyl cis guess(mix) |
| 10.14469/hpc/13623 | B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G = -1490.343617, DG = 1.75 (~95:5) => 2nd step G = -1490.343482 |
| 10.14469/hpc/13614 | B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G =-1490.343617 |
| 10.14469/hpc/13667 | B3LYP/Def2-TZVPP, GD3BJ, TS boat Methyl cis G = -1490.350932, DG = 1.75 (~95:5) => 2nd step IRC |
| 10.14469/hpc/14293 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans alt pi-face TS 2nd step G = -1796.669178 ( -1796.676291) IRC |