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Dissociation reaction of N 8 azapentalene to 4N 2 : A theoretical study
Author(s) -
Gagliardi Laura,
Evangelisti Stefano,
Bernhardsson Anders,
Lindh Roland,
Roos Björn O.
Publication year - 2000
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(2000)77:1<311::aid-qua29>3.0.co;2-l
Subject(s) - isomerization , dissociation (chemistry) , chemistry , transition state , molecule , computational chemistry , activation barrier , density functional theory , chemical physics , catalysis , organic chemistry
We present a theoretical study on the dissociation reaction of N 8 azapantalene to four N 2 molecules. The process proceeds via isomerization of N 8 azapentalene to N 8 azidopentazole, which then dissociates directly into four nitrogen molecules. The calculations have determined the relative energies of the two isomers and the two transition states involved in the dissociation process. The results show azidopentazole to be 13 kcal/mol more stable than azapentalene. The barrier to dissociation into four N 2 molecules is computed to be 19 kcal/mol. It is concluded that N 8 is not stable enough to be considered as a candidate for a high‐energy density material. The calculations have been carried out using multiconfigurational self‐consistent field and second‐order perturbation theory. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 311–315, 2000