Catalytic amidation : Uncatalysed reaction
DOI: 10.14469/hpc/14977 Metadata
Created: 2025-02-14 16:46
Last modified: 2025-03-13 06:55
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/12369 | TS, C-O cleavage, no boron + 1 extra water, TZVPP, G = -1245.273922 (Reactants -1,245.333699), ΔG = 37.5 |
| 10.14469/hpc/15006 | TS, C-O cleavage, no boron + 1 extra water, TZVPP, G = -1245.273922 (Reactants -1,245.333699), ΔG = 37.5 IRC |
| 10.14469/hpc/14991 | TS, C-O cleavage, no boron + 0 extra water, TZVPP, G = -1168.808122 (Reactants -1,168.863296) ΔG = 34.6 |
| 10.14469/hpc/14997 | TS, C-O cleavage, no boron + 0 extra water, TZVPP, G = -1168.808122 (Reactants -1,168.863296) DG = 34.6 IRC |
| 10.14469/hpc/14993 | TS, C-O cleavage, no boron + 0 extra water, TZVPP, wB97XD, G = -1168.301554 DG = 36.4 |
| 10.14469/hpc/12332 | TS, C-O cleavage, no boron + 1 extra water, TZVPP, wB97XD, G =-1244.739503 DG = 40.4 |
| 10.14469/hpc/12412 | TS, C-O cleavage, no boron + 2 extra water, TZVPP, G = -1321.741657 (Reactants = -1,321.804102), ΔG = 39.7 |
| 10.14469/hpc/15005 | TS, C-O cleavage, no boron + 2 extra water, TZVPP, G = -1321.741657 (Reactants = -1,321.804102), ΔG = 39.7 IRC |
| 10.14469/hpc/15052 | TS, C-O cleavage, no boron, TZVPP, wB97XD, G = -1168.301554 DG = 36.4 IRC |
| 10.14469/hpc/15001 | TS, C-O cleavage, No boron + 0 extra water, TZVPP, G = -1168.808122 (Reactants -1,168.863296) DG = 34.6 => PT -1168.838313 IRC phase,8,10 |
| 10.14469/hpc/14995 | TS, C-O cleavage, no boron + 0 extra water, TZVPP, G = -1168.808122 (Reactants -1,168.863296) DG = 34.6 => PT -1168.838313 |