Theoretical, Physical and Computational Chemistry
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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/mol. An input of 52 kcal/mol is required to initiate the process. © 1997 John Wiley & Sons, Inc.
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