文献类型：期刊文献

英文题名：Mutual influence between halogen bonds and cation-π interactions: A theoretical study

作者：Lu, Yunxiang[1]; Liu, Yingtao[2]; Li, Haiying[1]; Zhu, Xiang[1]; Liu, Honglai[1]; Zhu, Weiliang[2]

机构：[1] Key Laboratory for Advanced Materials, Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China; [2] Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203, China

年份：2012

卷号：13

期号：8

起止页码：2154

外文期刊名：ChemPhysChem

收录：EI(收录号：20200708175803)

语种：英文

外文关键词：Quantum theory - Positive ions - Calculations

摘要：The interplay between halogen bonds and cation-π interactions is investigated by ab initio calculations at the MP2 level of theory. Different energetic effects are observed in the studied complexes in which halogen bonds and cation-π interactions coexist, which can be ascribed to the direction of charge transfer for the two interactions. These effects are analyzed in detail in terms of the structural, energetic, and charge-transfer properties of the complexes. In addition, the quantum theory of atoms in molecules is employed to characterize the interactions and to examine their enhancement and attenuation in terms of the variations in electron density at the bond and cage critical points. Finally, experimental evidence for a combination of the two interactions is obtained from the Cambridge Structural Database. ? 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.