Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (12): 1116-1120. Previous Articles     Next Articles

Original Articles


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

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