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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (15): 1469-1475. 上一篇    下一篇

研究论文

呋喃与双卤分子间卤键的电子密度拓扑研究

赵影1,2, 曾艳丽1, 默丽欣1, 孟令鹏1, 郑世钧*,1   

  1. (1河北师范大学化学与材料科学学院计算量子化学研究所 石家庄 050016)
    (2河北农业大学理学院 保定 071001)
  • 投稿日期:2006-04-14 修回日期:2007-01-10 发布日期:2007-08-14
  • 通讯作者: 郑世钧

Topological Studies of Electron Density on the Halogen-bond be-tween Furan and Dihalogen Molecules

ZHAO Ying1,2; ZENG Yan-Li1; MO Li-Xin1; MENG Ling-Peng1; ZHENG Shi-Jun*,1   

  1. (1Institute of Computational Quantum Chemistry, College of Chemistry and Material Sci-ences, Hebei Normal University, Shijiazhuang 050016)
    (2 College of Science, Agricultural University of Hebei, Baoding 071001)
  • Received:2006-04-14 Revised:2007-01-10 Published:2007-08-14
  • Contact: ZHENG Shi-Jun

PDF

700

被引次数

17

用DFT和MP2(full)方法研究了呋喃-XY (XY＝ClF, BrF, BrCl)体系分子间的相互作用, 讨论了两种卤键类型 Y—X…O和Y—X…π的作用. 研究表明: Y—X…π的相互作用比Y—X…O的作用强, 计算得到的分子间相互作用能按照呋喃-BrF＞呋喃-ClF＞呋喃-BrCl的顺序依次降低. 形成卤键后, 两种类型卤键复合物中的电子受体X—Y键伸长, 其振动频率发生红移. 利用电子密度拓扑方法对卤键的电子密度拓扑性质进行了分析.

关键词: 呋喃, 双卤分子, 卤键, 电子密度拓扑分析

Theoretical studies on the halogen-bond in complexes of furan and dihalogen molecules (ClF, BrF and BrCl) have been carried out at the level of DFT and MP2(full). The calculated results indicate that the interaction in Y—X…π is stronger than that in Y—X…O. The strengths of halogen-bond decrease in the order of furan-BrF＞furan-ClF＞furan-BrCl. For the two types of halogen-bonded complexes, the formation of halogen bond results in an elongation of X—Y bond, which is accompanied by a red-shift of stretching frequency of the X—Y bond. In addition, the topological properties of the halogen bond have been investi-gated by the topological analysis of electron density.

Key words: furan, dihalogen molecule, halogen-bond, topological analysis of electron density