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-Aminopyridine | -303.724016 | -2374.670195 | -2678.401853 | -4.8 | Isosurface |
2-Aminopyridine rotamer | -2678.401855 | -4.8 | Isosurface | ||
Benzylamine | -326.960438 | -2701.637576 | -4.4 | Isosurface | |
Aniline | -287.661945 | -2662.329888 | +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 |