Isomerization of 4,6-Dinitrobenzofuroxan—A DFT Study

Abstract

The present study concentrates on the isomerization process of 4,6-dinitrobenzofuroxan and the monoionic forms of its bicyclic isomers. The ionic forms shed some light on the stability of those isomers in an ionizing electric field or static charging. To achieve the goals of the study, certain density functional theory (DFT) calculations have been carried out at the restricted and unrestricted levels of B3LYP using 6-31G(d) and 6-311 + G(d,p) basis sets. The stabilities and some other quantum chemical properties of the isomers and the ionic forms were obtained. It was found that upon charging, the bicyclic isomers undergo ring opening of the five-membered ring to yield stable structures.