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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (15): 1407-1414.    下一篇

研究论文

吡咯与HX (X＝F, Cl, Br)分子间多种氢键的电子密度拓扑研究

王海燕1,2, 孟令鹏1, 曾艳丽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华北制药集团新药研究开发有限责任公司 天然药物室 石家庄 050015)
  • 投稿日期:2006-12-08 修回日期:2007-02-04 发布日期:2007-08-14
  • 通讯作者: 郑世钧

Topological Studies of Electron Density on the Hydrogen Bonds be-tween Pyrrole and HX (X＝F, Cl and Br)

WANG Hai-Yan1,2; MENG Ling-Peng1; ZENG Yan-Li1; ZHENG Shi-Jun*,1   

  1. (1 Institute of Computational Quantum Chemistry, College of Chemistry and Material Sci-ence, Hebei Normal University, Shijiazhuang 050016)
    (2 Department of Natural Drug, New Drug Research & Development Company of NCPC, Shijiazhuang 050015)
  • Received:2006-12-08 Revised:2007-02-04 Published:2007-08-14
  • Contact: ZHENG Shi-Jun

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采用密度泛函B3LYP/6-311＋＋G(d,p)方法, 对吡咯与HX (X＝F, Cl, Br)形成的经典氢键和π型氢键, 从其几何参数、电子密度的拓扑性质和电子积分等方面进行了研究. 在对π型氢键的讨论中我们将π电子与σ电子分离, 得到了π型氢键体系的π电子的密度等值线和拉普拉斯量等值线图以及各原子的π电子积分, 形象地说明了π型氢键的作用本质.

关键词: π型氢键, 电子密度, 拓扑分析, 吡咯

The conventional hydrogen bond and π-type hydrogen bond of pyrrole with hydrogen halide (HX) have been studied at the level of B3LYP/6-311＋＋G(d,p). The geometries and topological properties of electron density in the hydrogen bond complexes were discussed. For the π-type hydrogen bond complexes, the σ-electron and π-electron were separated and the contours of π-electronic density and its Laplacian were ob-tained. The results provide a clear description for the nature of π-type hydrogen bond.

Key words: π-type hydrogen bond, electron density, topological analysis, pyrrole