Dinitro-[1H,4H]-dihydropyrazines - A DFT treatment

Abstract

Dinitro-(1H,4H)-dihydropyrazine isomers and the 1,3- and 1,5-proton tautomers of these isomers are considered within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). All the structures are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties, including IR and UV-VIS spectra, the HOMO and LUMO energies etc., have been obtained and discussed. The NICS values have been calculated for the antiaromaticity order of the isomers considered.