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Citation: ZHANG Shi-Guo, ZHANG Li-Chao, YANG Pin. Structures and Properties of Cytosine…CO Complex[J]. Acta Physico-Chimica Sinica, ;2008, 24(09): 1637-1642. doi: 10.3866/PKU.WHXB20080919 shu

Structures and Properties of Cytosine…CO Complex

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 Date: 20 March 2008
Available Online: 22 July 2008

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.
- Density functional theory; Intermolecular complex; Cytosine; Carbon monoxide
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