Accession Number : ADA291954

Title :   A Density Functional Analysis of a Decomposition of 4-Nitro-1,2,3-Triazole through the Evolution of N2.

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Grice, M. E. ; Seminario, Jorge M.

PDF Url : ADA291954

Report Date : 20 MAR 1995

Pagination or Media Count : 9

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/mole. An input of 52 kcal/mole is required to initiate the process. jg

Descriptors :   *FUNCTIONAL ANALYSIS, *DECOMPOSITION, *NITROGEN COMPOUNDS, DENSITY, COMPUTATIONS, OPENING(PROCESS), QUANTUM CHEMISTRY, CHEMICAL REACTIONS, RELEASE, RINGS, ENERGETIC PROPERTIES, AZOLES.

Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE