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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (17): 1980-1986. 上一篇    下一篇

研究论文

木犀草素与胞嘧啶相互作用的理论研究

向铮1，吴秀1，郑妍1，蔡皖飞1，李来才*,1，田安民2   

  1. (1四川师范大学化学与材料学院 成都 610066)
    (2四川大学化学学院 成都 610064)
  • 投稿日期:2010-12-08 修回日期:2011-03-14 发布日期:2011-05-10
  • 通讯作者: 李来才 E-mail:lilcmail@163.com
  • 基金资助:

    木犀草素与DNA碱基相互作用的理论研究

Theory Study on Hydrogen Bonding Interaction between Luteolin and Cytosine

Xiang Zheng1 Wu Xiu1 Zheng Yan1 Cai Wanfei1 Li Laicai*,1 Tian Anmin2   

  1. (1 College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
    (2 College of Chemistry, Sichuan University, Chengdu 610064)
  • Received:2010-12-08 Revised:2011-03-14 Published:2011-05-10

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被引次数

13 | 3

采用密度泛函理论中的B3LYP方法, 在6-31＋G*基组水平上对木犀草素、胞嘧啶、木犀草素-胞嘧啶复合物进行结构优化和振动频率分析, 得到了12种稳定复合物. 并应用分子中的原子理论(AIM)分析、自然键轨道(NBO)理论分析得到复合物氢键性质和特征. 通过基组重叠误差(BSSE)校正后的相互作用能、成键临界点电荷密度、二阶稳定化能综合分析, 得出三氢键复合物C-6结构是最稳定的.

关键词: 密度泛函理论, 氢键, 基组重叠误差, 胞嘧啶, 木犀草素

Density function B3LYP method has been used to optimize the geometries of the luteolin, cytosine and luteolin-cytosine complexes at 6-31＋G* basis. The vibrational frequencies have been studied at the same level to analyze these twelve complexes, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes was corrected by basis set superposition error (BSSE). By the analysis of complexes interaction energy, charge density, second-order interaction energies E(2), the C-6 is the most stable structure.

Key words: density functional theory, hydrogen bond, basis set superposition error, cytosine, luteolin