TY - JOUR
T1 - Why mixtures of hydrazine and dinitrogen tetroxide are hypergolic?
AU - Lai, Ke Yu
AU - Zhu, Rongshun
AU - Lin, Ming-Chang
PY - 2012/6/1
Y1 - 2012/6/1
N2 - The reactions of N 2H 4 with N 2O 4 isomers have been investigated at the G2M(CC3)//B3LYP/6-311++G(3df,2p) level. The results show that the reactions of N 2H 4 with sym-N 2O 4 (D 2h), cis-ONONO 2 (C s), and NO 2 have to overcome 14.2, 10.6, and 7.6 kcal/mol barriers, respectively. However, N 2H 4 can react spontaneously with trans-ONONO 2 (C s) and cis-ONONO 2 (C 1) to produce HONO 2 + H 2NN(H)NO with the near gas-kinetic rate constant, 4 × 10 -10 cm 3 molecule -1 s -1 above 250 K. The H 2NN(H)NO thus formed can rapidly fragment to give reactive N 2H 3 radical with rate constant > 1 × 10 7 s -1 at 1000 K, which is fast enough to initiate the hypergolic chain reactions with NO 2 and N 2O 4.
AB - The reactions of N 2H 4 with N 2O 4 isomers have been investigated at the G2M(CC3)//B3LYP/6-311++G(3df,2p) level. The results show that the reactions of N 2H 4 with sym-N 2O 4 (D 2h), cis-ONONO 2 (C s), and NO 2 have to overcome 14.2, 10.6, and 7.6 kcal/mol barriers, respectively. However, N 2H 4 can react spontaneously with trans-ONONO 2 (C s) and cis-ONONO 2 (C 1) to produce HONO 2 + H 2NN(H)NO with the near gas-kinetic rate constant, 4 × 10 -10 cm 3 molecule -1 s -1 above 250 K. The H 2NN(H)NO thus formed can rapidly fragment to give reactive N 2H 3 radical with rate constant > 1 × 10 7 s -1 at 1000 K, which is fast enough to initiate the hypergolic chain reactions with NO 2 and N 2O 4.
UR - http://www.scopus.com/inward/record.url?scp=84861193932&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.04.015
DO - 10.1016/j.cplett.2012.04.015
M3 - Article
AN - SCOPUS:84861193932
SN - 0009-2614
VL - 537
SP - 33
EP - 37
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -