| FAIR Data Table. Activation energies and geometry models for catalytic amidation models using boron catalysts. | ||||||||
|---|---|---|---|---|---|---|---|---|
| #Boron | #Amine | Model | ΔG298‡ TS | IRC | νTS, cm-1 | rC-N, Å | rC-O, Å | rC=O, Å |
| 0 | 1 | 0 extra water, B3LYP+GD3+BJ | 34.9 (3D model) | 14997, 15001 | 383i | 1.558 | 1.869 | 1.220 |
| 0 | 1 | 1 extra water, B3LYP+GD3+BJ | 37.5 (3D model) | 15006 | 281i | 1.566 | 1.792 | 1.227 |
| 0 | 1 | 2 extra water, B3LYP+GD3+BJ | 39.7 (3D model) | 15005 | 181i | 1.529 | 1.904 | 1.230 |
| 0 | 1 | 0 extra water, ωB97XD | ??? (3D model) | ??? | 891i | 1.543 | 1.823 | 1.218 |
| 1 | 1 | B3LYP+GD3+BJ | 37.8 (3D model) | 15015, 6799 | 233i | 1.558 | 1.765 | 1.234 |
| 1 | 2 | B3LYP+GD3+BJ | 37.9 (3D model) | 15013, 15013 | 129i | 1.556 | 1.625 | 1.254 |
| 2 | 1 | B3LYP+GD3+BJ | 37.7 (3D model) | ???, ??? | 127i | 1.363 | 1.673 | - |
| 2 | 2 | B3LYP+GD3+BJ | 35.1 (3D model) | ???, ??? | 145i | 1.537 | 1.702 | 1.249 |
| 2 | 3 | B3LYP+GD3+BJ | 31.8 (3D model) | 15014, 6800 | 145i | 1.521 | 1.727 | 1.250 |
| 3 | 2 | B3LYP+GD3+BJ | 32.3 (3D model) | ???, ??? | 176i | 1.575 | 1.595 | 1.258 |
| 3 | 3 | acyclic catalyst, B3LYP+GD3+BJ | 26.6 (3D model)
NCI |
12501, 12502 | 130i | 1.520 | 1.718 | 1.253 |
| 3 | 3 | Cyclic boroxine, B3LYP+GD3+BJ | 26.9 (3D model)
NCI |
15004, 15003 | 762i | 1.541 | 1.800 | 1.232 |
| 3 | 4 | Cyclic boroxine, B3LYP+GD3+BJ | 35.9 (3D model) | --- | 182i | 1.529 | 1.759 | 1.240 |
| aCalculations at the B3LYP+GD3+BJ/Def2-TZVPP/SCRF=dichloromethane level unless otherwise indicated, with ΔG in kcal/mol at 298.15K and 1 atm. Overall data repository collection DOI: 10.14469/hpc/11903. This table has DOI: 10.14469/hpc/15016. Click on ΔG298‡ energy hyperlink to load repository data. Click on 3D hyperlink to load 3D interactive model. | ||||||||