The heats of formation of fully optimized methyl-ethyl-and 2-propyl-substituted 1,2-diazaallyl radicals and their parent compounds have been calculated at the level of semiempirical quantum-chemical methods (MNDO-HE, AM1-HE). The resonance energies and the stabilization energies were found to be 30-60 kJ mol-1 and around 60 kJ mol-1, respectively. From AM1-HE calculations, the group values ΔfH°[C-(NA)(H2)]=90.4 kj mol-1, ΔfH°[C-(NA)(C)(H)]=94.8 kj mol-1 were obtained.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry