Catalytic amidation: Three boron + three amine transition states for kinetic isotope effects
DOI: 10.14469/hpc/15225 Metadata
Created: 2025-05-17 07:14
Last modified: 2025-05-17 07:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations V C.01 and C.02 + Kinisot kinetic isotope effect 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/HPC/12472 | Acyclic TS, p-H, ΔG = 26.6 |
| References | 10.14469/HPC/15025 | Cyclic TS, p-H, ΔG = 26.9 |
| References | 10.14469/HPC/15134 | Cyclic TS, p-OMe, ΔG = 28.1 |
| References | 10.14469/HPC/15142 | Cyclic TS, p-CF3, ΔG = 26.6 |
| References | 10.14469/HPC/15155 | Cyclic TS, p-CN, ΔG = 25.5 |
| References | 10.14469/HPC/15186 | Acyclic TS, p-CN, ΔG = 22.35 |
| References | 10.14469/HPC/15202 | Acyclic TS, p-OMe, ΔG = 28.25 |