Department of Chemistry, University of Isfahan, Isfahan, 81746-73441, Iran.
Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States.
Chemphyschem. 2020 Aug 4;21(15):1653-1664. doi: 10.1002/cphc.202000131. Epub 2020 Jul 8.
ωB97-XD/aug-cc-pVTZ calculations were performed on dimers of selected thiocarboxylic acids and on analogous carboxylic acids. The sample of calculated thiocarboxylic acids is an extension of the Cambridge Structural Database search that contains only a few such structures. The Natural Bond Orbital (NBO) method, Symmetry-Adapted Perturbation Theory (SAPT) approach, Non-Covalent Interaction (NCI) method and Quantum Theory of Atoms in Molecules (QTAIM) were applied additionally to analyse interactions in dimers of thiocarboxylic and carboxylic acids. The insights into crystal structures as well as into results of calculations show that the formation of S-H…O hydrogen bonds between molecules of thiocarboxylic acids is steered by the same mechanisms as the formation of much stronger O-H…O hydrogen bonds in carboxylic acids. The intramolecular O-H…O and C-H…S hydrogen bonds occurring in few considered structures are also analysed.
ωB97-XD/aug-cc-pVTZ 计算在选定的硫代羧酸和类似羧酸的二聚体上进行。计算的硫代羧酸样品是剑桥结构数据库搜索的扩展，其中只包含少数此类结构。自然键轨道（NBO）方法、对称自适应微扰理论（SAPT）方法、非共价相互作用（NCI）方法和分子中的原子量子理论（QTAIM）也被应用于分析硫代羧酸和羧酸二聚体中的相互作用。对晶体结构和计算结果的深入了解表明，硫代羧酸分子之间 S-H…O 氢键的形成是由与羧酸中形成强得多的 O-H…O 氢键相同的机制驱动的。还分析了在少数考虑的结构中发生的分子内 O-H…O 和 C-H…S 氢键。
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