Catalytic amidation: three boron + four amine
DOI: 10.14469/hpc/15007 Metadata
Created: 2025-02-26 06:43
Last modified: 2025-04-12 07:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 Calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11903 | An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12468 | TS C-O cleavage, three boron + four benzylamine, Dev2-TZVPP, G = -4524.367080 (Reactants -4,524.424274) DG = 35.9 |
| 10.14469/hpc/15098 | ArB(OH)2-cyclic, 3B4A, Def2-TZVPP, B-N-B replacing B-O-B, G = -4447.862532 (Cf G = -4197.420062, DG = 26.9) (Reactants -4,447.953871) DG = 57.3 |
| 10.14469/hpc/12466 | ArB(OH)2-cyclic-trimer+benzoic+4-amine, no H2O, TS, dev2-TZVPP, G = -4524.367080/-4,600.837483, DG = 36.5 ( -4600.833865, DG = 38.8) |