Development of gas-phase reaction mechanisms for nitramine combustion

1995 ◽  
Vol 11 (4) ◽  
pp. 683-697 ◽  
Author(s):  
R. A. Yetter ◽  
F. L. Dryer ◽  
M. T. Allen ◽  
J. L. Gatto
Keyword(s):  
Gas Phase ◽  
Reaction Mechanisms ◽  
Phase Reaction ◽  
Gas Phase Reaction

SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID

2009 ◽  
Vol 08 (06) ◽  
pp. 1217-1226 ◽  
Author(s):  
JUN CAI ◽  
ZHIJIAN WU
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Substituent Effects ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Amide Hydrolysis ◽  
Reaction Barriers ◽  
Hydrolysis Of ◽  
Concerted Reaction

Intramolecular amide hydrolysis of N-methylmaleamic acid is revisited at the B3LYP/6-311G(2df, p)//B3LYP/6-31G(d, p) + ZVPE level, including solvent effects at the CPCM-B3LYP/6-311G(2df, p)//Onsager-B3LYP/6-31G(d, p) + ZPVE level. The concerted reaction mechanism is energetically favorable over stepwise reaction mechanisms in both the gas phase and solution. The calculated reaction barriers are significantly lower in solution than in the gas phase. In addition, it is concluded that the substituents of the four N-methylmaleamic acid derivatives considered herein have a significant effect on the gas-phase reaction barriers but a smaller, or little, effect on the barriers in solution.

Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water

2011 ◽  
Vol 964 (1-3) ◽  
pp. 248-256 ◽  
Author(s):  
Bo Long ◽  
Wei-jun Zhang ◽  
Xing-feng Tan ◽  
Zheng-wen Long ◽  
Yi-bo Wang ◽  
...  
Keyword(s):  
Gas Phase ◽  
Reaction Mechanisms ◽  
Theoretical Studies ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Kinetics Of
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