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

摘要

The molecular geometries, heats of formation and electronic structures of three trinitroben- zenes (1,2,3-TNB, 1, 2, 4-TNB and 1, 3, 5-TNB) and their chloro derivatives were studied by us- ing the quantum chemical MO AM1 method at the RHF level and ab initio method at the HF/ 3-21G level. The decompositions of the title compounds were investigated by using the AM1 method at the UHF level.