Spirocyclic azetidines, R = Me
DOI: 10.14469/hpc/13644 Metadata
Created: 2024-01-18 07:54
Last modified: 2024-04-21 16:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gauss 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/13629 | B3LYP/Def2-TZVPP, GD3BJ, Methyl, chair product, cis G = -1490.380372 |
| 10.14469/hpc/13632 | B3LYP/Def2-TZVPP, GD3BJ, Methyl, chair product, trans, G = -1490.377422 |
| 10.14469/hpc/13648 | Spirocyclic azetidines, R = Me, boat conformations |
| 10.14469/hpc/13631 | B3LYP/Def2-TZVPP, GD3BJ, TS, Chair, Methyl trans, G = -1490.348147 ==> 2nd step G =-1490.347393 IRC |
| 10.14469/hpc/13621 | B3LYP/Def2-TZVPP, GD3BJ, Chair, Me trans, G = -1490.348147 IRC |
| 10.14469/hpc/13626 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Methyl cis ==> 2nd step G = -1490.348985 (+18.9) |
| 10.14469/hpc/13613 | B3LYP/Def2-TZVPP, GD3BJ, Chair, Me trans, G = -1490.348147 |
| 10.14469/hpc/13635 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) ==> 2nd step G = -1490.348985 (+18.9) STABLE |
| 10.14469/hpc/13624 | 4-methyl methylenecyclohexane, equatorial, G = -313.267125 |
| 10.14469/hpc/13657 | 4-methyl methylenecyclohexane, axial, G = -313.264228 |
| 10.14469/hpc/13619 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) IRC |
| 10.14469/hpc/13843 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Me trans with Me equatorial, alt face of alkene, G = -1490.348195 (-1490.348147 trans with Me ax , -1490.350932 Me cis/eq ) |
| 10.14469/hpc/13868 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Me trans with Me equatorial, alt face of alkene, G = -1490.348195 (-1490.348147 trans with Me ax , -1490.350932 Me cis/eq ) ==> IRC |
| 10.14469/hpc/13630 | B3LYP/Def2-TZVPP, GD3BJ, initial TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) ==> 2nd step G = -1490.348985 (+18.9) IRC |
| 10.14469/hpc/13627 | B3LYP/Def2-TZVPP, GD3BJ, Chair, Me trans, G = -1490.348147 ==> 2nd step G =-1490.347393 |
| 10.14469/hpc/13661 | B3LYP/Def2-TZVPP, GD3BJ, initial TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) ==> 2nd step G = -1490.348985 (+18.9) IRC phase(15,19) |
| 10.14469/hpc/13872 | B3LYP/Def2-TZVPP, GD3BJ, Me trans, alt face of alkene, G = -1490.348195 ==> 2nd step TS G = -1490.345536 |
| 10.14469/hpc/13615 | B3LYP/Def2-TZVPP, GD3BJ, TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) |