Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (09): 1637-1642.doi: 10.3866/PKU.WHXB20080919

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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

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

MSC2000: 

  • O641