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  4. 先进材料理论与模拟团队
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

文献类型：期刊论文

作者Liu, Fang1; Du, Likai1,2; Zhang, Dongju3; Gao, Jun1
刊名INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
出版日期2016-05-05
卷号116期号:9页码:710-717
关键词potential energy surface halogen center dot center dot center dot halogen interactions density functional theory anisotropic distortion benchmark studies
英文摘要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.
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Mathematics ; Physics
关键词[WOS]ELLIPSOIDAL FORCE-FIELD ; SUPRAMOLECULAR CHEMISTRY ; NONCOVALENT INTERACTION ; BONDING INTERACTIONS ; TERNARY COCRYSTALS ; HYDROGEN-BONDS ; PNICOGEN BONDS ; CHARGE-DENSITY ; MODEL ; DISPERSION
收录类别SCI
语种英语
WOS记录号WOS:000373003700006
源URL[http://ir.qibebt.ac.cn/handle/337004/8240]  
专题青岛生物能源与过程研究所_先进材料理论与模拟团队
作者单位1.Huazhong Agr Univ, Coll Informat, Ctr Bioinformat, Hubei Key Lab Agr Bioinformat, Wuhan 430070, Peoples R China
2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China
3.Shandong Univ, Sch Chem & Chem Engn, Inst Theoret Chem, Jinan 250100, Shandong, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Fang,Du, Likai,Zhang, Dongju,et al. 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[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2016,116(9):710-717.
APA Liu, Fang,Du, Likai,Zhang, Dongju,&Gao, Jun.(2016).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.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,116(9),710-717.
MLA Liu, Fang,et al."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".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 116.9(2016):710-717.

入库方式： OAI收割

来源：青岛生物能源与过程研究所

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