标题:Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions
作者:Liu, Fang; Du, Likai; Zhang, Dongju; Gao, Jun
作者机构:[Liu, Fang; Du, Likai; Gao, Jun] Huazhong Agr Univ, Coll Informat, Ctr Bioinformat, Hubei Key Lab Agr Bioinformat, Wuhan 430070, Peoples R China.; [ 更多
通讯作者:Du, Likai
通讯作者地址:[Du, LK; Gao, J]Huazhong Agr Univ, Coll Informat, Ctr Bioinformat, Hubei Key Lab Agr Bioinformat, Wuhan 430070, Peoples R China;[Du, LK]Chinese Acad S 更多
来源:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
出版年:2016
卷:116
期:9
页码:710-717
DOI:10.1002/qua.25093
关键词:potential energy surface; halogen center dot center dot center dot; halogen interactions; density functional theory; anisotropic distortion;; benchmark studies
摘要:The noncovalent halogenhalogen (XX) interaction, which shows significant anisotropic feature, is extensively used in rationally designing supramolecular assemblies. Here, beyond the binding energy of stable geometries, the anisotropic topology of the potential energy surface (PES) is explored. We show that most functionals of DFT give remarkably unphysical angular distortion of the PES. This is unlikely to be solved unless the components that ensure correct angular dependent behavior in the halogen bonding region are contained in the functionals. We also prove that simple empirical corrections may substantially quantify this unphysical angular distortion, and further investigation is recommended. These findings constitute a step forward toward the understanding of the nature of XX bonds, and provide some insights for the future designing of the state-of-art theoretical methods. (c) 2016 Wiley Periodicals, Inc.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:3
Scopus被引频次:3
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84976232049&doi=10.1002%2fqua.25093&partnerID=40&md5=d754e9bdf1bc30d102c792761d969e3b
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