| 4-硫尿嘧啶互变异构体的密度泛函理论计算 |
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| 引用本文： | 王文.4-硫尿嘧啶互变异构体的密度泛函理论计算[J].绵阳师范学院学报,2009,28(2). |
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| 作者姓名： | 王文 |
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| 作者单位： | 枣庄学院化学化工系,山东枣庄,277160;山东大学化学与化工学院,山东济南,250100 |
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| 摘 要： | 采用密度泛函理论方法研究了在气相中4-硫尿嘧啶分子的异构体,通过频率表征,得到13种稳定的异构体,计算了各异构体的总能量,零点能校正和相对总能量,通过比较其稳定性,找出了最稳定的异构体结构.
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| 关 键 词： | 密度泛函理论 4-硫尿嘧啶 互变异构体 |
Density Functional Theory Calculation on 4-Thiouracil Tautomers |
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| WANG Wen.Density Functional Theory Calculation on 4-Thiouracil Tautomers[J].Journal of Mianyang Normal University,2009,28(2). |
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| Authors: | WANG Wen |
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| Institution: | 1.Department of Chemistry;Zaozhuang University;Zaozhuang;Shandong 2771602.School of Chemistry and Chemical Engineering;Shandong University;Jinan;Shandong 250100 |
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| Abstract: | The thirteen 4-Thiouracil tautomers have been optimized with full geometries by Density Functional Theory method at B3LYP/6-31G* level in the gas phases.The zero point energies,total energy,vibrational frequencies are obtained at the same level.The calculation results show that in gas phases the 4SU3 is the most stable tautomer. |
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| Keywords: | density function theory 4-thiouracil tautomer |
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