物理化学学报 >> 2007, Vol. 23 >> Issue (07): 1131-1135.doi: 10.3866/PKU.WHXB20070733

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吡咯与一系列小分子之间的双氢键

王海燕; 曾艳丽; 郑世钧; 孟令鹏   

  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; 华北制药集团新药研究开发有限责任公司, 天然药物研发室, 石家庄 050015
  • 收稿日期:2006-12-08 修回日期:2007-03-21 发布日期:2007-07-03
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn

Dihydrogen Bond between Pyrrole and a Series of Small Molecules

WANG Hai-Yan; ZENG Yan-Li; ZHENG Shi-Jun; MENG Ling-Peng   

  1. Institute of Computational Quantum Chemistry, College of Chemical and Material Sciences, Hebei Normal University, Shijiazhuang 050016, P. R. China; Department of Natural Drug, New Drug Research & Development Company, North China Pharmaceutial Company, Shijiazhuang 050015, P. R. China
  • Received:2006-12-08 Revised:2007-03-21 Published:2007-07-03
  • Contact: MENG Ling-Peng E-mail:menglp@mail.hebtu.edu.cn

摘要: 采用密度泛函理论, 在B3LYP/6-311++G(d, p)水平上对以吡咯为质子供体的一系列双氢键体系进行了详细的研究. 采用AIM理论对双氢键体系进行了电子密度拓扑分析, 讨论了双氢键的成键特征和双氢键形成前后受体和供体H原子的积分净电荷、偶极矩、体积和能量的变化.

关键词: 双氢键, 电子密度, 拓扑分析, 吡咯, 原子积分性质

Abstract: Dihydrogen-bonded complexes formed from pyrrole and a series of small molecules were studied at density functional B3LYP/6-311++G(d, p) level of theory. The topological characters of the electron density and atomic integral characters of the dihydrogen-bonded complexes were investigated extensively. Especially, the changes of atomic net charge, dipole moment, energy and volume of both the proton-donors and acceptors in the forming process of dihydrogen-bond were discussed.

Key words: Dihydrogen bond, Electron density, Topological analysis, Pyrrole, Atomic integral character

MSC2000: 

  • O641