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

doi:10.1002/qua.25093

	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
	Liu, Fang 1; Du, Likai1,2 ; Zhang, Dongju 3; Gao, Jun1
	2016-05-05
发表期刊	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷号	116 期号:9 页码:710-717
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.
文章类型	Article
关键词	Potential Energy Surface Halogen Center Dot Center Dot Center Dot Halogen Interactions Density Functional Theory Anisotropic Distortion Benchmark Studies
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1002/qua.25093
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研究方向	Chemistry ; Mathematics ; Physics
项目资助者	National Natural Science Foundation of China(21373124 ; Huazhong Agricultural University Scientific & Technological Self-innovation Foundation(2015RC008) ; Fundamental Founds for the Central Universities(2662015PY113) ; Natural Science Foundation of Shandong Province for Young Scientist(ZR2015BQ010) ; 21503249)
WOS类目	Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000373003700006
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/8240
专题	先进材料理论与模拟团队（过去）
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.