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FAIR Data table for Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development
AmineΔG amineΔG Boroxine ΔG ComplexΔΔG Non-covalent-interactions
2-Aminopyridineb-303.724016-2374.670195-2678.401853-4.8Isosurface
2-Aminopyridine rotamerb-2678.401855-4.8Isosurface
Benzylamineb-326.960438-2701.637576-4.4Isosurface
Anilineb-287.661945-2662.329888+1.4Isosurface

2-Aminopyridinec-303.724713-2374.670496-2678.403320-4.8Isosurface
2-Aminopyridine rotamerc-2701.639109-4.8Isosurface
Benzylaminec-326.960438-2701.639109-5.0Isosurface
Anilinec-287.661945-2662.329888+1.2Isosurface
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. b Using di-isopropyl ether as continuum solvent.c Using chloroform as continuum solvent.