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chenys铁杆木虫 (正式写手)
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[求助]
求SCI文章的检索号 已有1人参与
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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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【答案】应助回帖
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感谢参与，应助指数 +1
chenys: 金币+10 2014-06-05 07:05:21
感谢参与，应助指数 +1
chenys: 金币+10 2014-06-05 07:05:21
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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 查看基金资助信息 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 |
2楼2014-06-05 00:10:43
