Dicyanofuroxan and Its Charged Forms - A DFT Study

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