Theoretical Study of the Intramolecular Proton Transfer in the Tautomers of Cytosine Assisted by Water

Ab initio MP2 and DFT studies on the tautomers of cytosine and the related hydrated tautomers have been carried out. The ground-state structures of four tautomers of cytosine and related transition states were fully optimized. The vibrational frequency analysis was performed on all the optimized str...

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Veröffentlicht in:	Chinese journal of chemistry 2011-11, Vol.29 (11), p.2243-2248
1. Verfasser:	郑海涛 赵东霞 杨忠志
Format:	Artikel
Sprache:	eng
Schlagworte:	cytosine Protein folding proton transfer Protons solvent effects tautomer water influence 互变异构体 内禀反应坐标 分子内质子转移 密度泛函理论 水辅助 相对稳定性 结构优化 胞嘧啶
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