Quantum Chemical Investigations on the Structures, Stabilities and Decompositions of Trinitrobenzenes and Their Chloro Derivatives*

he molecular geometries, heats of formation and electronic structures of three trinitrobenzenes(1,2,3TNB, 1,2,4TNB and 1,3,5TNB) and their chloro derivatives were studied by using the quantum chemical MO AM1 method at the RHF level and ab initio method at the HF/321G level. The decompositions of the title compounds were investigated by using the AM1 method at the UHF level. The decomposition activation energies were obtained and the order of the relative stabilities of the title compounds is found. The substituent effects on the structures and properties and on the decompositions of the title compounds are discussed in the present paper.