How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids
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- Szaniszló, S., Csizmadia, I.G. & Perczel, A. Struct Chem (2017) 28: 371. doi:10.1007/s11224-016-0888-5
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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”.