A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalysts having only one boron atom.
DOI: 10.14469/hpc/3143 Metadata
Created: 2017-10-02 10:07
Last modified: 2017-10-04 13:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalysts having only one boron atom.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2658 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/752 | Me2B(NHMe)1 + RCO2H TS TZVPP reactant PT |
| 10.14469/hpc/716 | Me2B(NHMe)1 + RCO2H TS TZVPP IRC |
| 10.14469/hpc/946 | MeB(NHMe)2 + RCO2H TS TZVPP, No PT, cf -484.494857 IRC |
| 10.14469/hpc/941 | B(NHMe)3 + RCO2H TS TZVPP, no PT IRC |
| 10.14469/hpc/751 | B(NHMe)3 + RCO2H TS TZVPP, PT |
| 10.14469/hpc/954 | B(NHMe)3 + RCO2H TS TZVPP, PT IRC |
| 10.14469/hpc/980 | MeB(NHMe)2(NH2Me) + RCO2H IRC, full extent, reverse |
| 10.14469/hpc/708 | Me2B(NHMe)1 + RCO2H TS TZVPP |
| 10.14469/hpc/720 | Me2B(NHMe)1 + RCO2H TS TZVPP reactant, no PT |
| 10.14469/hpc/701 | MeB(NHMe)2 + RCO2H TS TZVPP, No PT, cf -484.494857 |
| 10.14469/hpc/709 | MeB(NHMe)2 + RCO2H TS TZVPP, No PT reactant |
| 10.14469/hpc/707 | MeB(NHMe)2 + RCO2H TS TZVPP + PT reactant |
| 10.14469/hpc/699 | B(NR2)3 + RCO2H TS TZVPP |
| 10.14469/hpc/953 | B(NHMe)3 + RCO2H TS TZVPP, PT reactant |
| 10.14469/hpc/979 | MeB(NHMe)2(NH2Me) + RCO2H IRC, full extent, forward |
| 10.14469/hpc/945 | B(NHMe)3 + RCO2H TS TZVPP, no PT reactant |
| 10.14469/hpc/3144 | FAIR Data table. Computed relative reaction activation free energies for amidations of carboxylic acids using single-boron catalysts |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/191935 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/191964 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/191969 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195101 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195103 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195104 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195107 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195108 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195111 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195117 | Gaussian calculation for mono boron catalysts |
| References | 10.14469/ch/195241 | Gaussian calculation for mono boron catalysts |