Catalytic amidation : Original cyclic boroxine mechanism
DOI: 10.14469/hpc/14978 Metadata
Created: 2025-02-14 17:15
Last modified: 2025-03-03 16:17
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/12030 | TS4 @B3LYP+GD3+BJ/Def2-TZVPP G = -2751.921061 (Reactants -2,751.981188), ΔG = 37.7 |
| 10.14469/hpc/15023 | TS4 @B3LYP+GD3+BJ/Def2-TZVPP Original boroxine, G = -2751.921061 (Reactants -2,751.981188), ΔG = 37.7 IRC forward |
| 10.14469/hpc/15024 | TS4 @B3LYP+GD3+BJ/Def2-TZVPP Original boroxine, G = -2751.921061 (Reactants -2,751.981188), ΔG = 37.7 IRC reverse |