Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N-2 Academic Article uri icon

abstract

  • 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.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • Politzer, P., Grice, M. E., & Seminario, J. M.

citation count

  • 32

complete list of authors

  • Politzer, P||Grice, ME||Seminario, JM

publication date

  • January 1997

publisher