Density functional calculations of bond dissociation energies for removal of the nitrogen dioxide moiety in some nitroaromatic molecules

Bond dissociation energies for removal of the nitrogen dioxide moiety in nitrobenzene; 3-amino-nitrobenze; 4-amino-nitrobenze; 1,3-dinitrobenzene; 1,4-dinitrobenzene; 2-methyl-nitrobenzene; 4-methyl-nitrobenzene; and 1,3,5-trinitrobenzene nitroaromatic molecules, are calculated using the three hybrid density functional theory (B3LYP, B3PW91, B3P86) methods with 6-311G** and 6-31+G** basis sets. By comparing the computed energies and experimental results, it is find that the B3LYP and B3PW91 methods are unable to predict satisfactory results of bond dissociation energy (BDE), however, the B3P86 method is able to give the best agreement with experimental BDE data for these nitroaromatic molecules, especially with 6-311G** basis set.