氟代甲酰胺和N—氟代甲酰胺异构化反应路径的理论研究

采用量子化学MNDO法,计算了氟代甲酰胺和N—氟代甲酰胺的1,2—氢迁移异构化反应势能面上的反应路径。结果表明:氟代甲酰胺分子比N—氟代甲酰胺分子稳定.前者异构化为吸热反应,后者为放热反应。N—氟代甲酰胺的氢迁移势垒低于甲酰胺的氢迁移势垒.氟原子的存在使过渡态结构相对松散,有利于异构化的发生.

THEORY STUDY ON THE ISOMERIZATION PATHWAYS OF FLURO-FORMAMIDE AND N-FLURO-FORMAMIDE

The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method. Results show that fluoroformamide molecule is more stable than N-fluoro-formamide. For the process of the isomerizations, the former is endothermal reaction, the later is exothermic. The potential energy barriers of hydrogen migration of the N-fluoro-formamide are lower than that of formamide. The existence of fluorine atom makes the transition state structure looser,as favours the isomerization to happen.