The addition reactions of .CH3 to Csp2 and Nsp2 in E-but-2-ene, E-2-azabut-2-ene and E-azomethane were studied theoretically at the level of a semiempirical quantum-chemical method. Similar reactions with E-azoethane and E-azoisopropane were also studied. The activation enthalpies were calculated by means of the Austin Model 1 (AM1) unrestricted Hartree-Fock (UHF) approximation. The calculated data qualitatively support those available in the literature: the activation enthalpies of the additions to Nsp2 are larger than those to Csp2. The results further support the validity of the Hammond postulate.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry