Back to Search
Start Over
A direct ab initio dynamics study of the initial decomposition steps of gas phase 1,3,3-trinitroazetidine
- Source :
-
Chemical Physics Letters . Sep2005, Vol. 412 Issue 4-6, p317-321. 5p. - Publication Year :
- 2005
-
Abstract
- Abstract: The dynamics of initial decomposition of gas phase 1,3,3-trinitroazetidine (TNAZ) is investigated by using B3LYP/6-31+G(d,p) method and microcanonical variational transition state theory. Three initial decomposition pathways, NO2 fission, HONO elimination, and direct ring-opening reaction are considered. The calculated rate constants indicate that the rate constants of NO2 fission reaction are larger than those of both HONO elimination and ring-opening reaction in gas phase. However, HONO elimination and ring-opening channels may be important for the decomposition reaction of TNAZ in solid state. These results provide new understanding of the dynamics of the initial decomposition steps of TNAZ. [Copyright &y& Elsevier]
- Subjects :
- *ELIMINATION (Mathematics)
*STATICS
*MECHANICS (Physics)
*LACTAMS
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 412
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 18235014
- Full Text :
- https://doi.org/10.1016/j.cplett.2005.07.014