Charged Forms of 2,6-Dinitro-1-oxidopyridin-1-ium-3,5-diamine - A DFT Treatment

Abstract

The titled structure possesses many electron donating and attracting groups and should have push-pull type character. Its constitutional isomer, 2,6-diamino-3,5-dinitropyridine-N-oxide is a heat-resistant explosive material. In the present article, the charged forms of the titled structure have been investigated within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). The calculations have revealed that it is electronically less stable than its isomer, 2,6-diamino-2,5-dinitropyridine-N-oxide. Some structural, electronic, quantum chemical and spectral behavior of ±1, ±2 type ions of it are considered presently.