Dicyanofuroxan and Its Charged Forms - A DFT Study

Abstract

Dicyanofuroxan is a new and interesting high explosive that can be used instead of some classical explosives. The present density functional treatment considers dicyanofuroxan and its ring opened dinitroso isomer. The treatment has been based on density functional theory at the level of UB3LYP/6-311++G(d,p). Within the constraints of the theory and the basis set employed the results indicated that the ring form of dicyanofuroxan is electronically more stable and thermodynamically more favored compared to its ring-opened dinitroso isomer. Transition state geometry and energy have been obtained for the ring opening reaction of dicyanofuroxan. Furthermore its charged forms are the focus of interest. Its monoanionic and dicationic forms decompose but mono cation form undergoes some bond elongations tending to decompose. Additionally some quantum chemical properties are presented and discussed.