Some strong dimers of TNAZ - DFT treatment

Abstract

TNAZ is an explosive material. Presently, some strong dimers of TNAZ have been investigated within the constraints of density functional theory at the level of B3LYP/6-31G(d,p). Core structure of the dimers of consideration is theoretically derived from pseudocyclacene structure by means of certain centric perturbations, and then nitro groups are attached at the desired positions or from two TNAZ molecules via certain intermolecular perturbations. All the present dimers are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various structural and quantum chemical properties, including UV-VIS spectra have been obtained and discussed.