New insights about the hydrogen bonds formed between acetylene and hydrogen fluoride: π ⋯ H, C ⋯ H and F ⋯ H

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• 作者：Denize S. Silva ; Boaz G. Oliveira ; ^{boazgaldino@gmail.com}
• 关键词：Hydrogen bonds ; B3LYP ; QTAIM ; NBO ; ChelpG
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：173
• 期：Complete
• 页码：160-169
• 全文大小：754 K
• 卷排序：173

文摘

This paper discusses theoretically the hydrogen bond strength of the π ⋯ H, C ⋯ H and F ⋯ H hydrogen bonds interactions. The hydrogen bond strength could not be determined by the supermolecule approach. The NBO and ChelpG calculations were used to interpret the intermolecular charge transfer. The molecular topology and covalent character was predict via Quantum Theory of Atoms in Molecules (QTAIM).