| 胸腺嘧啶与臭氧反应机理的理论研究 |
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| 引用本文： | 陈泽琴.胸腺嘧啶与臭氧反应机理的理论研究[J].湛江师范学院学报,2011,32(3):70-74. |
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| 作者姓名： | 陈泽琴 |
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| 作者单位： | 西华师范大学化学化工学院,四川南充,637009 |
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| 摘 要： | 采用理论计算方法研究了胸腺嘧啶与臭氧的反应机理.在气相中,所有稳定点的几何构型都采用B3LYP/6-311＋＋G（d,p）方法进行全优化,并利用导电极化连续介质模型对气相优化构型在水溶液中进行单点计算以确定水的溶剂效应.该文主要考虑了两条反应路径（path A和path B）.计算结果表明：path A和path B均为可能的反应路径,其中path B的活化能略低于path A,因而表现为最优反应路径.
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| 关 键 词： | 胸腺嘧啶 臭氧 溶剂效应 导电极化连续介质模型 |
Theoretical Investigation on the Reaction Mechanism of Thymine with Ozone |
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| CHEN Zeqin.Theoretical Investigation on the Reaction Mechanism of Thymine with Ozone[J].Journal of Zhanjiang Normal College,2011,32(3):70-74. |
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| Authors: | CHEN Zeqin |
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| Institution: | CHEN Zeqin (School of Chemistry and Chemical Engineer,China West Normal University,Nanchong 637009,Sichunag,China) |
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| Abstract: | In this paper,the reaction mechanism of thymine with ozone is studied by computational techniques.Optimized structures for all of the stationary points in the gas phase are investigated at the B3LYP/6-311＋＋G（d,p） theory of level.The solvent effect of water solution on the processes is assessed at the gas-phase optimization geometries by means of the conductor-like polarized continuum model.Two pathways（paths A and B） are taken into account in this study,.Calculated results show that both the pathways have high possibility to occur.Furthermore,path B is the most plausible reaction process for the ozonolysis of thymine due to its slight lower activation energy with respect to path A. |
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| Keywords: | thymine ozone solvent effect conductor-like polarized continuum model |
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