Density Functional Analysis of a Decomposition of 4-Nitro-1,2,3-Triazole throughthe Evolution of N2

摘要

A density functional computational study shows that 4-nitro- 1,2,3-triazole,which is highly impact sensitive, can decompose through ring opening and subsequent N2 evolution, with the net release of 12 kcal/mole. An input of 52 kcal/mole is required to initiate the process. jg.