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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (20): 2266-2272. 上一篇    下一篇

研究论文

胞嘧啶…NO复合物结构与性质的理论研究

张士国1,2，刘明1，李红1，杨频*,2   

  1. (1滨州学院化学与化工系材料化学研究所 滨州 256603)
    (2山西大学分子科学研究所化学生物学与分子工程教育部重点实验室 太原 030006)
  • 投稿日期:2006-10-20 修回日期:2007-03-11 发布日期:2007-10-28
  • 通讯作者: 杨频

A Theoretical Study on Structure and Properties of the Complexes between Cytosine and NO

ZHANG Shi-Guo1,2 ;LIU Ming1 ;LI Hong1 ;YANG Pin*,2   

  1. (1 Institute of Material Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603)
    (2 Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan 030006)
  • Received:2006-10-20 Revised:2007-03-11 Published:2007-10-28
  • Contact: YANG Pin

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用密度泛函理论在BL3YP/6-311＋G*基组水平上对胞嘧啶…NO复合物体系进行了理论计算, 发现了6个能量极小的复合物. 其结合方式是NO的N或O原子与胞嘧啶的N—H键形成氢键, 最稳定的复合物的结合能为－9.65 kJ/mol. NO的N原子与胞嘧啶的结合具有更强的优势, N结合的复合物中NO的键长缩短, 而O结合的复合物中NO键长伸长. 同时, 对复合物的振动分析发现, 在胞嘧啶中所有的与NO结合的N—H键的伸缩频率下降, 而所有氨基的面内弯曲振动频率是增加的.

关键词: 密度泛函理论, MP2, 分子间复合物, 胞嘧啶, 一氧化氮

The calculations about the interaction between cytosine and nitrogen monoxide have been made and six isomers with minimum energies have been found. Both N and O can combine with N—H bonds of cytosine and then hydrogen bonds between them are formed. The nitrogen atom of NO has a privilege to bind with cytosine, which makes nitrogen combined complexes have larger population in experiment. The length of NO bond diminished in N combined complexes and it lengthened in O combined complexes. Still, the frequencies of NO in the former suffered blue shifts but did red shifts in the latter.

Key words: density functional theory, MP2, intermolecular complex, cytosine, nitrogen monoxide