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

✍ Scribed by Laura Gagliardi; Stefano Evangelisti; Anders Bernhardsson; Roland Lindh; Björn O. Roos

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 358 KB
• Volume: 77
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(2000)77:1<311::aid-qua29>3.0.co;2-l

✦ Synopsis

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.