Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study

被引：5

作者：

Wang, Yanhua ^{[1
]}

Li, Haiying ^{[2
]}

Liu, Yingtao ^{[3
]}

Wu, Weihong ^{[2
]}

Lu, Yunxiang ^{[2
]}

机构：

[1] Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou 310015, Zhejiang, Peoples R China

[2] E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1026卷

基金：

中国国家自然科学基金; 上海市自然科学基金;

关键词：

Halogen bonds; Hydrogen bonds; X-PFCs; Energetic effects; M05-2x; DENSITY FUNCTIONALS; AROMATIC RINGS; ANION-PI; COOPERATIVITY; COMPLEXES; INTERPLAY; CL;

D O I：

10.1016/j.comptc.2013.10.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interplay between halogen and hydrogen bonds in certain crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules has been investigated by means of the DFT/M05-2x method. Very weak energetic effects are observed in the studied complexes, which indicates that the two kinds of noncovalent interactions have some additive aspects. These effects have been fully examined by the geometric and energetic features of the complexes. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

共 3 条

[1] Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study
Shi, Qiaocui
Su, Hairong
Liu, Yingtao
Wu, Weihong
Lu, Yunxiang
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1027 : 79 - 83
[2] Weak energetic effects between X-π and X-N halogen bonds: CSD search and theoretical study
Wu, Weihong
Lu, Yunxiang
Liu, Yingtao
Li, Haiying
Peng, Changjun
Liu, Honglai
Zhu, Weiliang
CHEMICAL PHYSICS LETTERS, 2013, 582 : 49 - 55
[3] Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals-A Combined Experimental and Computational Study
Portalone, Gustavo
Moilanen, Jani O.
Tuononen, Heikki M.
Rissanen, Kari
CRYSTAL GROWTH & DESIGN, 2016, 16 (05) : 2631 - 2639

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