DENSITY-FUNCTIONAL ANALYSIS OF A DECOMPOSITION OF 4-NITRO-1,2,3-TRIAZOLE THROUGH THE EVOLUTION OF N-2

Authors
POLITZER P GRICE ME SEMINARIO JM
Citation
P. Politzer et al., DENSITY-FUNCTIONAL ANALYSIS OF A DECOMPOSITION OF 4-NITRO-1,2,3-TRIAZOLE THROUGH THE EVOLUTION OF N-2, International journal of quantum chemistry, 61(3), 1997, pp. 389-392
Citations number
48
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
61
Issue
3
Year of publication
1997
Pages
389 - 392
Database
ISI
SICI code
0020-7608(1997)61:3<389:DAOADO>2.0.ZU;2-Q
Abstract
A density functional computational study shows that 4-nitro-1,2,3-tria zole, which is highly impact sensitive, can decompose through ring ope ning and subsequent N-2 evolution, with the net release of 12 kcal/mol . An input of 52 kcal/mol is required to initiate the process. (C) 199 7 John Wiley & Sons, Inc.