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Theoretical Study of X-•1•YF (1=triazine, X=Cl, Br and I, Y=H, Cl, Br, I, PH2 and AsH2): Noncovalently Electron-withdrawing Effects on Anion-arene Interactions, Yishan Chen, Lifeng Yao, Journal of Molecular Modeling, 2014, 20, 2076 (1-11). DOI 10.1007/s00894-014-2076-0
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chenys: 金币+10 2014-06-05 07:05:21
Theoretical study of X- center dot 1 center dot YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2): noncovalently electron-withdrawing effects on anion-arene interactions
作者:Chen, YS (Chen, Yishan)[ 1 ] ; Yao, LF (Yao, Lifeng)[ 1 ]
JOURNAL OF MOLECULAR MODELING
卷: 20  期: 1
文献号: 2076
DOI: 10.1007/s00894-014-2076-0
出版年: JAN 2014
查看期刊信息
摘要
The ternary complexes X- center dot 1 center dot YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2) have been investigated by MP2 calculations to understand the noncovalently electron-withdrawing effects on anion-arene interactions. The results indicate that in binary complexes (1 center dot X-), both weak sigma-type and anion-pi complexes can be formed for Cl- and Br-, but only anion-pi complex can be formed for I-. Moreover, the hydrogen-bonding complex is the global minimum for all three halides in binary complexes. However, in ternary complexes, anion-pi complex become unstable and only sigma complex can retain in many cases for Cl- and Br-. Anion-pi complex keeps stable only when YF = HF. In contrast with binary complexes, s complex become the global minimum for Cl- and Br- in ternary complexes. These changes in binding mode and strength are consistent with the results of covalently electron-withdrawing effects. However, in contrast with the covalently electron-withdrawing substituents, Cl- and Br- can attack the aromatic carbon atom to form a strong s complex when the noncovalently electron-withdrawing effect is induced by halogen bonding. The binding behavior for I- is different from that for Cl- and Br- in two aspects. First, the anion-pi complex for I- can also keep stable when the noncovalent interaction is halogen bonding. Second, the anion-pi complex for I- is the global minimum when it can retain as a stable structure.
关键词
作者关键词:Anion-pi interaction; Halogen bond; Hydrogen bond; Pnicogen bond; Supramolecular chemistry
KeyWords Plus:HYDROGEN-BONDING INTERACTIONS; PAIR-PI INTERACTIONS; CATION-PI; HALIDE RECOGNITION; CRYSTAL-STRUCTURES; HALOGEN BONDS; COMPLEXES; COOPERATIVITY; RECEPTORS; INTERPLAY
作者信息
通讯作者地址: Chen, YS (通讯作者)
              Qujing Normal Univ, Sch Chem & Chem Engn, Qujing 655011, Yunnan, Peoples R China.
地址:
              [ 1 ] Qujing Normal Univ, Sch Chem & Chem Engn, Qujing 655011, Yunnan, Peoples R China
电子邮件地址:chenyishan916@163.com
基金资助致谢
基金资助机构        授权号
High Performance Computing Center, Kunming Institute of Botany, CAS, China          
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出版商
SPRINGER, 233 SPRING ST, NEW YORK, NY 10013 USA
类别 / 分类
研究方向:Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
Web of Science 类别:Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications
文献信息
文献类型:Article
语种:English
入藏号: WOS:000332178500005
ISSN: 1610-2940
电子 ISSN: 0948-5023
期刊信息
Impact Factor (影响因子): Journal Citation Reports®
其他信息
IDS 号: AC0IR
Web of Science 核心合集中的 "引用的参考文献": 56
Web of Science 核心合集中的 "被引频次": 0
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