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Dissociation reaction of N8 azapentalene to 4N2: A theoretical study

Contributors

Gagliardi, Laura; Evangelisti, Stefano; Bernhardsson, Anders; Lindh, Roland; Roos, Björn O.

Published in

International journal of quantum chemistry, vol. 77, no. 1, p. 311-315

Publication date

2000

Abstract

We present a theoretical study on the dissociation reaction of N8 azapantalene to four N2 molecules. The process proceeds via isomerization of N8 azapentalene to N8 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 N2 molecules is computed to be 19 kcal/mol. It is concluded that N8 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.

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

GAGLIARDI, Laura et al. Dissociation reaction of N8 azapentalene to 4N2: A theoretical study. In: International journal of quantum chemistry, 2000, vol. 77, n° 1, p. 311–315. doi: 10.1002/(SICI)1097-461X(2000)77:1<311::AID-QUA29>3.0.CO;2-L

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Article (Published version)

Identifiers

Journal ISSN

0020-7608
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Technical informations

Creation

06/10/2009 11:59:08

First validation

06/10/2009 11:59:08

Update

14/03/2023 15:16:12

Status update

14/03/2023 15:16:11

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