物理化学学报 >> 2008, Vol. 24 >> Issue (09): 1637-1642.doi: 10.3866/PKU.WHXB20080919

研究论文 上一篇    下一篇

胞嘧啶与一氧化碳复合物的结构与性质

张士国; 张立超; 杨频   

  1. 滨州学院化学与化工系, 材料化学研究所, 山东 滨州 256603; 南开大学化学系, 天津 300071; 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
  • 收稿日期:2008-03-20 修回日期:2008-05-14 发布日期:2008-09-10
  • 通讯作者: 杨频 E-mail:yangpin@sxu.edu.cn

Structures and Properties of Cytosine…CO Complex

ZHANG Shi-Guo; ZHANG Li-Chao; YANG Pin   

  1. Institute of Materials Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603, Shandong Province, P. R. China; Department of Chemistry, Nankai University, Tianjin 300071, P. R. China; Key Laboratory of Chemical Biology and Molecular Engineering of the Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan 030006, P. R. China
  • Received:2008-03-20 Revised:2008-05-14 Published:2008-09-10
  • Contact: YANG Pin E-mail:yangpin@sxu.edu.cn

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摘要： 在B3LYP/6-311+G**水平上对胞嘧啶…CO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CO的C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-8.72 kJ·mol-1. CO的C原子与胞嘧啶的结合具有更强的优势, C原子结合的复合物中CO的键长缩短, 而O结合的复合物中CO键长伸长. 同时, 对复合物的振动分析发现, 在C原子结合的复合物中CO的伸缩频率蓝移, 而O结合的复合物中CO伸缩频率是红移的.

关键词: 密度泛函理论, 分子间复合物, 胞嘧啶, CO

Abstract: The calculations on the interaction between cytosine and carbon monoxide have been performed at B3LYP/6-311+G** level and six local minimum isomers have been found. Both C and O can combine with N—H bond of cytosine and then hydrogen bonds between them are formed. The carbon atom of CO has a privilege to bind with cytosine. The length of CO bond is diminished in C combined complexes and it is lengthened in O combined complexes. In addition, the frequencies of CO suffer blue shifts in the former and red shifts in the latter.

Key words: Density functional theory, Intermolecular complex, Cytosine, Carbon monoxide