铜（I）晶体结构中假定的芳烃C-H···π（准螯合环）相互作用的研究。
Investigation of putative arene-C-H···π(quasi-chelate ring) interactions in copper(I) crystal structures.
作者信息
Yeo Chien Ing, Halim Siti Nadiah Abdul, Ng Seik Weng, Tan Seng Lim, Zukerman-Schpector Julio, Ferreira Marco A B, Tiekink Edward R T
机构信息
Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.
出版信息
Chem Commun (Camb). 2014 Jun 7;50(45):5984-6. doi: 10.1039/c4cc02040e. Epub 2014 Apr 25.
Evidence for C-H···π(CuCl···HNCS) interactions, i.e. C-H···π(quasi-chelate ring) where a six-membered quasi-chelate ring is closed by an N-H···Cl hydrogen bond, is presented based on crystal structure analyses of (Ph3P)2Cu[ROC(=S)N(H)Ph]Cl. Similar intramolecular interactions are identified in related literature structures. Calculations suggest that the energy of attraction provided by such interactions approximates 3.5 kcal mol(-1).
基于(Ph3P)2Cu[ROC(=S)N(H)Ph]Cl的晶体结构分析，给出了C-H···π（CuCl···HNCS）相互作用的证据，即C-H···π（准螯合环），其中一个六元准螯合环通过N-H···Cl氢键闭合。在相关文献结构中也发现了类似的分子内相互作用。计算表明，这种相互作用提供的吸引力能量约为3.5 kcal mol(-1)。
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