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).