Charged forms of some nitroborazines – A DFT treatment

Spark sensitivity of explosives is an important subject. One of the causes of accidental explosion of explosives is due to static electricity. The present study deals with the development of static electric charge on nitroborazines resulting ionic charges eventually. In the present study, mono ionic forms of various nitroborazines are considered within the restrictions of unrestricted density functional theory at the level of UB3LYP/6-311++G(d,p) level. All the ionic systems of present interest are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including UV-VIS spectra.