原子与分子物理学报2017，Vol.34Issue(4)：745-750,6.DOI:10.3969/j.issn.1000-0364.2017.04.025
6-硫代鸟嘌呤磺化异构体热力学稳定性的计算研究
Calculational investigation of the thermodynamic stability on sulfonated tautomers of 6-thioguanine
摘要
Abstract
The thermodynamic stability of fourteen sulfonated tautomers for keto and enol 6-thioguanine was investigated using DFT-B3LYP method combined with 6-311++G(d,p) basis set.All the structures were optimized with full freedom and the frequency analysis was also carried out at the same level.Zero point energies, enthalpies, total energies and Gibbs free energies of each tautomer were also obtained.The results show that the N7H configuration stability of sulfonated tautomers for 6-thioguanine is higher than the N9H form.The geometrical configuration STG(3,7,10,10) is the most stable of all the tautomers and the STG(1,7,10,10), STG(1,9,10,10) and STG(1,3,7,10) tautomers can exist in some quantity.关键词
6-硫代鸟嘌呤/磺化异构体/热力学稳定性/密度泛函理论Key words
6-thioguanine/Sulfonated tautomer/Thermodynamic stability/DFT method分类
化学化工引用本文复制引用
任宏江..6-硫代鸟嘌呤磺化异构体热力学稳定性的计算研究[J].原子与分子物理学报,2017,34(4):745-750,6.基金项目
国家自然科学基金资助项目(21643014) （21643014）
西安市科技计划项目(2016CXWL02) （2016CXWL02）
