화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.33, 6697-6701, 1998
C-H and C-NO2 dissociation energies in some azines and nitroazines
Structures and energies have been computed for six azines, their mononitro derivatives, and the radicals formed by loss of a hydrogen or a nitro group. A density functional procedure (B3P86/6-31fG**) was used. Relative stabilities within isomeric groups are compared, and 20 C-H and C-NO2 dissociation energies are presented. The results are viewed as demonstrating the importance of the electron-attracting powers of the ring nitrogens.