TY - JOUR
T1 - A direct ab initio dynamics study of the initial decomposition steps of gas phase 1,3,3-trinitroazetidine
AU - Zhao, Qinghua
AU - Zhang, Shaowen
AU - Li, Qian Shu
PY - 2005/9/5
Y1 - 2005/9/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=23944435403&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.07.014
DO - 10.1016/j.cplett.2005.07.014
M3 - Article
AN - SCOPUS:23944435403
SN - 0009-2614
VL - 412
SP - 317
EP - 321
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -