| N-对硝基苯甲酰四氢噻唑-2-硫酮与甘氨酸反应的量子化学研究 |
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| 引用本文： | 郭纯孝,李叶芝,杜莉萍,赵晓刚.N-对硝基苯甲酰四氢噻唑-2-硫酮与甘氨酸反应的量子化学研究[J].分子科学学报,1998(4). |
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| 作者姓名： | 郭纯孝 李叶芝 杜莉萍 赵晓刚 |
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| 作者单位： | 吉林大学理论化学计算国家重点实验室 |
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| 摘 要： | 用半经验的量子化学ＰＭ３方法研究了Ｎ对硝基苯甲酰四氢噻唑２硫酮与甘氨酸反应，优化了反应物和产物的最优几何构型，研究了反应物和产物的电子结构、电荷键序分布和反应焓变，讨论了反应机理
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| 关 键 词： | 电子结构 反应焓变 N-对硝基苯甲酰四氢噻唑-2-硫酮 N-对硝基苯甲酰甘氨酸 |
Quantum Chemistry Studies on Reaction Between N p Nitrobenzoyl thiazolidine 2 thione and Glycine |
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| Guo Chunxiao,Li Yezhi,Du Liping,Zhao Xiaogang.Quantum Chemistry Studies on Reaction Between N p Nitrobenzoyl thiazolidine 2 thione and Glycine[J].Journal of Molecular Science,1998(4). |
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| Authors: | Guo Chunxiao Li Yezhi Du Liping Zhao Xiaogang |
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| Abstract: | Reaction between N p Nitrobenzoyl thiazolidine 2 thione with Glycine has been studied by using semiempirical molecular orbital PM3 method. Optimized configuration of reactants and products was obtained. The electronic structures, net charges and bond orders of reactants and products were studied. The change of reaction enthalpies were obtained. Reaction machanisms were discussed. |
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| Keywords: | electronic structure change of reaction enthalpies N p nitrobenzoyl thiazolidine 2 thione N p nitrobenzoylglycine |
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