Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N2

✍ Scribed by Peter Politzer; M. Edward Grice; Jorge M. Seminario

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 127 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:3<389::aid-qua4>3.0.co;2-s

✦ Synopsis

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 kcalrmol. An input of 52 kcalrmol is required to initiate the process. ᮊ 1997 John Wiley & Sons, Inc. U U w x ates 1A and 1C 21 , followed by the loss of N .

2

This could leave either a singlet or a triplet product, and we have examined both possibilities in each case. The formation of the singlet product was found to involve transition states TS1 and TS2.