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

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• 作者：Szebasztián Szaniszló ; Imre G. Csizmadia ; András Perczel
• 关键词：Acids ; super ; weak acids ; C ; H hydrogen bond ; Lewis acid and complex ; Brønsted acid and complex
• 刊名：Structural Chemistry
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：28
• 期：2
• 页码：371-378
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Physical Chemistry; Theoretical and Computational Chemistry;
• 出版者：Springer US
• ISSN：1572-9001
• 卷排序：28

文摘

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, ΔE_zp < 0 kcal mol−1, which supports the Lewis complex formation, with the exception of CH₄, an extremely “weak acid”.