Trinitroanisole isomers - A DFT treatment

Abstract

Trinitroanisole isomers have been investigated within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). All the isomers are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties, including UV-VIS spectra have been obtained and discussed. Some of the isomers considered are associated with non-Kekule alternant isoconjugate systems, therefore they might have some potential explosive character. 2,4,6-Trinitrophenylanisole is one of them and indeed it was extensively and exclusively used by Japanese as an explosive in the II world war.