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Density functional analysis of a decomposition of 4‐nitro‐1,2,3‐triazole through the evolution of N 2
Author(s) -
Politzer Peter,
Grice M. Edward,
Seminario Jorge M.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:3<389::aid-qua4>3.0.co;2-s
Subject(s) - nitro , decomposition , density functional theory , chemistry , ring (chemistry) , computational chemistry , triazole , combinatorial chemistry , organic chemistry , alkyl
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 N 2 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.