How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids

Szaniszló, Szebasztian and Csizmadia, G. Imre and Perczel, András (2016) How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids. STRUCTURAL CHEMISTRY. pp. 1-8. ISSN 1040-0400

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Abstract

Abstract Complex formation ability and stability of both weak and super-weak acids was studied by mean of in silico determined thermodynamic data of the complexes. While weak acids act like Brønsted acids forming hydrogen bond type Brønsted complexes, super-weak acids form Lewis complexes via van der Waals interaction. Unlike in the former type, upon complexation, C-H distances changes insignificantly, yet the complex formation is energy driven in the terms of zero-point corrected Energies, ΔEzp < 0 kcal mol−1, which supports the Lewis complex formation, with the exception of CH4, an extremely weak acid.

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