| FAIR Data table for Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development | |||||
|---|---|---|---|---|---|
| Amine | ΔG amine | ΔG Boroxine | ΔG Complex | ΔΔG | Non-covalent-interactions |
| 2-Aminopyridineb | -303.724016 | -2374.670195 | -2678.401853 | -4.8 | Isosurface |
| 2-Aminopyridine rotamerb | -2678.401855 | -4.8 | Isosurface | ||
| Benzylamineb | -326.960438 | -2701.637576 | -4.4 | Isosurface | |
| Anilineb | -287.661945 | -2662.329888 | +1.4 | Isosurface | |
| 2-Aminopyridinec | -303.724713 | -2374.670496 | -2678.403320 | -5.1 | Isosurface |
| 2-Aminopyridine rotamerc | -2678.403108 | -5.0 | Isosurface | ||
| Benzylaminec | -326.960710 | -2701.639109 | -5.0 | Isosurface | |
| Anilinec | -287.662522 | -2662.331077 | +1.2 | Isosurface | |
| aClick on any energy to load a 3D-coordinate and reveal a DOI for a B3LYP-GD3+BJ/Def2-TZVPP/SCRF model. This table has DOI: 10.14469/hpc/13825. The overall data collection of which this table is a member has DOI: 10.14469/hpc/12218 bUsing di-isopropyl ether as continuum solvent.cUsing chloroform as continuum solvent. | |||||