| α-氨基酸热分解环氧中间产物的从头算研究 |
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| 引用本文： | 黎新.α-氨基酸热分解环氧中间产物的从头算研究[J].渝西学院学报(自然科学版),2003,2(4):19-20,55. |
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| 作者姓名： | 黎新 |
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| 作者单位： | 渝西学院化学与环境科学系，重庆永川402168 |
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| 摘 要： | 用量子化学从头算方法在RHF／6-2lG水平上对四种氨基酸失去NH3以后的分子碎片进行了全优化计算，得到了四种氨基酸各自的环氧中间产物的几何构型．对计算所得的各环氧中间产物进行了振动分析，均无虚频，表明环氧中间产物的构型不是鞍点过渡态结构，而是稳定点结构，证明了文献1]关于环氧中间产物的推断是正确的．
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| 关 键 词： | 氨基酸 热分解 ab initio方法 |
Research on Amino Acids Epoxy Intermediate by Ab Initio Calculation |
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| Authors: | LI-Xin |
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| Abstract: | Optimized calculation is carried out on molecular fragments of 4 kinds of amino acids after their loss of NH 3 by ab initio calculation at the RHF/6-21G level and the geometrical configuration of epoxy intermediate is obtained for each of the 4 kinds of amino acids. Oscillation analysis is made on each of them and the result indicates there exists no void frequency for all and the configuration of epoxy intermediate is a stable structure, but not a non-saddle point transition state. And it proves the deduction on epoxy intermediate in document1] is correct. |
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| Keywords: | amino acid thermal decomposition ab initio method |
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