Journal of Guangdong University of Technology ›› 2005, Vol. 22 ›› Issue (1): 1-6.

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Theoretical Study of the stable Structure and Charge Population of Ca~+-Thymine Complex

  

  1. ( Dept.of Applied Physics,Guangdong University of Technology ,Guangzhou 510090, China)
  • Online:2005-03-02 Published:2005-03-02

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Abstract: Optimized structure,metal affinities and charge population of thymine-Ca+complex are determined by employing Density Functional Theory（DFT） at a high level of the B3LYP exchange correlation potential in connection with the 6-311+G（2df,2p） basis set.Compared with other tautome of thymine,T3-Ca+is the most stable one and its charge redistribution is most obvious.

Key words: DFT； DNA； thymine； metal ion affinity； charge redistribution；

[1] 胡义华,吴怀选,陈丽,刘美希,王小涓,杨世和.  复合物C6H5CH3…Ar分子间的外部振动频率[J]. 高等学校化学学报. 2003(08)

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