| 亮氨酸热分解机理的AM1研究 |
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| 引用本文： | 黎新,颜肖慈,刘义,罗明道,屈松生.亮氨酸热分解机理的AM1研究[J].化学与生物工程,1999,16(3):C7-22. |
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| 作者姓名： | 黎新 颜肖慈 刘义 罗明道 屈松生 |
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| 作者单位： | 1. 重庆师专
2. 武汉大学化学学院,武汉,430072 |
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| 摘 要： | 用ＡＭ１方法全优化计算了亮氨酸及其热分解中间产物、产物分子的几何构型，得到其总能量、键级等数据。通过对计算结果如键级、定域轨道能以及总能量与键长ＲＣ－Ｃ、ＲＣ－Ｃ、ＲＣ－Ｏ变化关系的分析，提出了亮氨酸热分解反应的机理。
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| 关 键 词： | 亮氨酸 热分解反应机理 |
| 修稿时间： | 1999-04-20 |
Studies on Thermolytic Mechanism of Leucine by AM1 |
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| Li Xin,Yan Xiaoci,Liu Yi,Luo Mingdao,Qu Songsheng.Studies on Thermolytic Mechanism of Leucine by AM1[J].Chemistry & Bioengineering,1999,16(3):C7-22. |
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| Authors: | Li Xin Yan Xiaoci Liu Yi Luo Mingdao Qu Songsheng |
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| Abstract: | In this paper,the geometries of leucine,its thermolytic intermediate and final products are optimized by AM1 method,respectively.The parameters of the total energy and bond order etc are obtained.Thermolytic mechanism is thus put forward through the analysis of the results of the experiment and calculation such as bond order,localized molecular orbital energy and the variations between total energy and bond distance RC-C,RC-C,RC-O. |
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| Keywords: | AM1 |
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