论文部分内容阅读
借助abinitioRHF/4-31G法对甲酰胺氢迁移反应进行了计算。IRC解析结果表明反应是以协同方式进行的,轨道相关图表明反应是对称性允许。
The migration of formamide hydrogen was calculated using the abinitioRHF / 4-31G method. The results of the IRC analysis indicated that the reaction was performed in a synergistic manner, and the orbital correlation diagram shows that the reaction is symmetrical.