Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (12): 1926-1929. Previous Articles     Next Articles

Original Articles

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
  • 出版日期:2003-12-15 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
  • Online:2003-12-15 Published:2003-12-15

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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