甲硫氨酸热分解机理的AM1研究

Studies on Thermolytic Mechanism of Methionine by AM1

用ＡＭ１方法全优化计算了甲硫氨酸及其热分解中间产物、最终产物的分子几何构型，得出总能量、键级等数据，通过对键级、定域轨道能以及总能量与键长ＲＣ－Ｃ、ＲＣ－Ｓ变化关系的分析，提出了甲硫氨酸热分解反应的机理．

In this paper,the geometrical configuration of methionine its thermolyic and final products have been optimized by AM1 methods,respectively Analyzing the calculation results such as bond orders ,localized orbital energies and the variation relationship of total energe and bond length(R C-C ,R C-S ),we present the thermolytic mechanism of methionine