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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (12): 1116-1120. 上一篇    下一篇

研究论文

4-硝基-1,3-丁二烯基胺分子的氢键效应

孙元红1 2，赵珂1，王传奎*1   

  1. (1山东师范大学物理与电子科学学院原子与分子物理研究室 济南 250014)
    (2山东警察学院基础部 济南 250014)
  • 投稿日期:2004-04-19 修回日期:2005-02-23 发布日期:2010-12-10
  • 通讯作者: 王传奎

Hydrogen Bonding Effects on Geometrical and Electronic Structures of 4-Nitro-buta-1,3-dienylamine

SUN Yuan-Hong1,2, ZHAO Ke1, WANG Chuan-Kui*1   

  1. (1 College of Physics and Electronics, Shandong Normal University, Jinan 250014)
    (2 Fundamental Division of Shandong Police Institute, Jinan 250014)
  • Received:2004-04-19 Revised:2005-02-23 Published:2010-12-10
  • Contact: WANG Chuan-Kui

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1229

被引次数

17

在从头计算的水平上, 利用杂化密度泛函理论研究了溶剂对4-硝基-1,3-丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响. 在四种极性溶剂中, 我们构造了包括氢键作用的超分子结构. 分别研究了由极化连续模型模拟的溶剂和溶质分子的长程相互作用, 溶剂和溶质分子的氢键作用, 以及溶剂和溶质分子的整体作用对分子结构和性质的影响. 研究结果表明氢键作用引起了溶质分子结构和性质的较大变化, 从而将明显地影响该类分子的非线性光学性质. 因此, 在模拟溶剂效应时需要考虑氢键作用.

关键词: 氢键, 溶剂效应, 杂化密度泛函理论, 推-拉型聚烯类有机分子

The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine molecule. The super-molecular structures of the solute and the solvent molecules connected by hydrogen bonding have been constructed for four kinds of polar solvents. The long range interaction simulated by polarizable continuum model, the hydrogen bonding interaction, and the whole interaction between the solute and the medium were separately investigated. The numerical results show that the hydrogen bonding interaction may induce a large variation of the structures and properties of 4-nitro-buta-1,3-dienylamine molecule. As a result, the hydrogen bonding interaction should be considered when one intends to simulate the solvent effects accurately.

Key words: hydrogen bonding, solvent effect, hybrid density functional theory, donor-acceptor polyene