摘要
用量子化学从头算方法在RHF/6-21G水平上优化了谷氨酰胺及其热分解中间产物、产物分子的几何构型,得到其总能量和Mulliken集居数等数据.通过对计算结果如Mulliken集居数的分析,提出了谷氨酰胺的热分解反应机理是以先失去CO2为主要通道,同时伴有先失去NH3而生成环氧中间产物.
In this paper, the geometries of glutamine, its thermolytic intermediate and final products are optimized by ab initio method at the RHF/6 - 21G level. The parameters of total energy and Mulliken population are obtained. Thermolytic mechanism is thus put forward through the analysis of the results of experiment and calculation.
关键词
谷氨酰胺
热分解机理
从头算
Glutamine
thermolysis mechanism
ab initio calculation
