| 3-羟基-5-甲基-异嗯唑异构化的量子化学研究 |
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| 引用本文： | 刘艳,胡武洪.3-羟基-5-甲基-异嗯唑异构化的量子化学研究[J].重庆三峡学院学报,2004,20(3):123-124,128. |
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| 作者姓名： | 刘艳 胡武洪 |
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| 作者单位： | 涪陵师范学院化学系 重庆涪陵408003
(刘艳)，涪陵师范学院化学系 重庆涪陵408003(胡武洪) |
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| 摘 要： | 用密度泛函理论方法，在B3LYP／6—31G水平上研究了3-羟基-5-甲基-异嗯唑的异构化，优化了反应物、产物和过渡态的几何构型，采用MP2／6—31G方法计算了单点能量，并用频率振动模式和内禀坐标(IRC)确证了过渡态的存在。
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| 关 键 词： | 3-羟基-5-甲基-异嗯唑 异构化 过渡态 |
| 文章编号： | 1009-8135(2004)03-0123-02 |
Quantum Chemical Study of the 3-5-methlisoxazoles isomers |
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| LIU Yan,HU Wu-hong.Quantum Chemical Study of the 3-5-methlisoxazoles isomers[J].JOurnal of Chongqing Three Gorges University,2004,20(3):123-124,128. |
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| Authors: | LIU Yan HU Wu-hong |
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| Abstract: | The isomers mechanism of the 3-hydroxyl-5-methlisoxazole have been studied by using the nonlogical density functional theory(DFT) method. The geometry optimization of the reactants, products, and transition states is Calculated at the B3LYP/6-31G* level. The reaction potential barriers are calculated more accurately at the MP2/6-31G* level. The stationary points on each one of the reaction channels are confirmed by the IRC tracing and image frequency. |
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| Keywords: | hydroxyl-5-methlisoxazole isomers transition states |
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