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Dissociation reaction of N-8 azapentalene to 4N(2): A theoretical study
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
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2000 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 77, no 1, 311-315 p.Article in journal (Refereed) Published
Abstract [en]

We present a theoretical study on the dissociation reaction of Ng azapantalene to four N-2 molecules. The process proceeds via isomerization of Ns 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 Ns 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.

Place, publisher, year, edition, pages
2000. Vol. 77, no 1, 311-315 p.
Keyword [en]
CASSCF/CASPT2, nitrogen clusters, N-8; structure, dissociation
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143919DOI: 10.1002/(SICI)1097-461X(2000)77:1%3C311::AID-QUA29%3E3.0.CO;2-LISI: 000085144900027OAI: oai:DiVA.org:uu-143919DiVA: diva2:394388
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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