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

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

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Document Details

Document Type
Technical Report
Publication Date
Mar 20, 1995
Accession Number
ADA291954

Entities

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  • Jorge M. Seminario
  • M. Edward Grice
  • Peter Politzer

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  • University of New Orleans

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