α-氨基酸热分解环氧中间产物的从头算研究  

Research on Amino Acids Epoxy Intermediate by Ab Initio Calculation

作　　者：黎新[1] 

机构地区：[1]渝西学院化学与环境科学系,重庆永川402168

出　　处：《渝西学院学报（自然科学版）》2003年第4期19-20,55,共3页

摘　　要：用量子化学从头算方法在RHF/6- 2 1G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 [1Optimized 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 document[1] is correct.

关 键 词：氨基酸 热分解 ab initio方法 

分 类 号：O629.7[理学—有机化学]