The mechanism of borohydride reductions. Part 2: 4-t-butyl-cyclohexanone
DOI: 10.14469/hpc/15559 Metadata
Created: 2025-10-15 13:29
Last modified: 2025-10-19 08:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15561 | 4-t-bu-(ax)-cyclohexanone + lithium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, Reactant G = -884.345236 |
| 10.14469/hpc/15563 | 4-t-bu-(ax)-cyclohexanone + sodium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, D3 = -0.0866822122, G = -1039.118005 Reactant |
| 10.14469/hpc/15558 | 4-t-bu-(ax)-cyclohexanone + lithium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, G = -884.325907 D3 -0.0881636914 D4 = -0.077023660, DG = 12.13 ΔD3 = -1.15370236, ΔD4 = -0.93233011 kcal/mol |
| 10.14469/hpc/15556 | 4-t-bu-(ax)-cyclohexanone + lithium borohydride-H-(eq)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, G =-884.324625 D3 = -0.0863252098 D4 = -0.075537946, DG = 12.93 |
| 10.14469/hpc/15560 | 4-t-bu-(ax)-cyclohexanone + Sodium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, D3 -0.0883170118, D4 = -0.077502234, G = -1039.096789 DG = 13.31 |