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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (12): 1926-1929. 上一篇    下一篇

研究论文

2，4-二硫基胸腺嘧啶的异构化和质子迁移的理论研究

张慧;薛英;徐开来;谢代前;鄢国森   

  1. 四川大学化学学院;南京大学化学系理论与计算化学研究所
  • 发布日期:2003-12-15

Theoretical Study on Tautomerism and Proton Transfr of 2,4- Dithiothymine

Zhang Hui;Xue Ying;Xu Kailai;Xie Daiqian;Yan Guosen   

  1. Faculty of Chemistry, Sichuan University;Department of Chemistry, Institute of Theoretical and Computational Chemistry, Nanjing University
  • Published:2003-12-15

PDF

443

被引次数

12

采用密度泛函方法在B3LYP/6-31+G水平上研究了2，4-二硫基胸腺嘧啶孤立分 子和水合物的异构体的相对稳定性和可能的质子迁移反应，分析了水分子的参与对 2，4-二硫基胸腺嘧啶异构体的相对稳定性和质子迁移速率的影响。结果表 明，该分子在气相中只存在一种稳定构型，水分子的参与未改变2，4-二硫基胸腺 嘧啶各异构体的稳定性顺序，但大大降低了质子迁过程的活化能垒。

关键词: 胸腺嘧啶, 异构体, 活化能, 稳定性

The DFT (B3LYP/6-31 + G) method was used to study the relative stabilities and probable proton transfer in isolated and monohydrated 2,4-dithiothymine molecules in gas phase. The effects of water on relative stabilities and the rate of the proton transfer were analysed. The results indicate that only one tautomer for 2,4-dithiothymine can exist in gas phase. Tlie interaction with one water molecule dose not change the order of relative stability and decreases tlie activation barriers of the proton transfer reactions for 2,4-dithiothymine.

Key words: THYMINE, ISOMER, ACTIVATION ENERGY, STABILITY

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