甲酰胺热分解反应机理的理论探讨

THE THEORETICAL INVESTIGATION ON THE MECHANISM OF THE THERMAL DECOMPOSITION OF FORMAMIDE

对甲酰胺的热分解反应进行了精确理论研究 ,在CAS( 6,6) / 6 31G 优化构型的基础上 ,用CASPT2法做了单点能量校准 ,推测反应有 2种途径 :反应Ⅰ经三元环过渡态形成NH3和CO产物 ;反应Ⅱ经四元环过渡态形成H2 和HNCO产物 .这 2个反应为一对竞争反应 .并且与B3LYP 。

The thermal decomposition reactions of formamide are theoretically studied by using the single point energy corrections of CASPT2 method at the CAS(6,6)/ 6 31G * optimized structures. It is supposed that there are two competitive pathways: reaction I forms NH 3 and CO via three centered ring transition state, and reaction II produces NHCO and H 2 via four centered ring transition state. Additionally, the comparison of the calculated results from CASPT2//CAS(6,6)/6 31G * method is performed with other methods, such as B3LYP, MP2 and HF etc.