Density functional theory study of piperidine and diazocine compounds

Heats of formation (HOFs) were predicted via isodesmic reactions and DFT-B3LYP method. The HOFs for -NO2 substituted derivations are larger than those of -NF2 substituent groups. Bond dissociation energies (BDE) were calculated via the UB3LYP/6-311G** level. The homolysis of CNF2 or CNO2 bonds is the main step for bond dissociation of the title compounds. Detonation properties of the title compounds were evaluated by using the Kamlet-Jacobs equation.