Gas-Phase Reaction Mechanisms for Nitramine Combustion: On the Development of a Comprehensive Reaction Mechanism for Hydrogen/Nitrous Oxide Kinetics

1997 ◽  
Vol 4 (1-6) ◽  
pp. 58-69
Author(s):  
Richard A. Yetter ◽  
Mark T. Allen ◽  
Frederick L. Dryer
Keyword(s):  
Nitrous Oxide ◽  
Reaction Mechanism ◽  
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 study on the gas-phase reaction mechanism of ammonia with nitrous oxide

2020 ◽  
Vol 26 (3) ◽  
Author(s):  
Yuyan Li ◽  
Rongpei Jiang ◽  
Sen Xu ◽  
Xuedong Gong ◽  
Feng Pan ◽  
...  
Keyword(s):  
Nitrous Oxide ◽  
Reaction Mechanism ◽  
Gas Phase ◽  
Theoretical Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

Gas-phase Reaction Mechanism of Allyl anion with N2O

2007 ◽  
Vol 23 (02) ◽  
pp. 217-222
Author(s):  
LIU Le-Yan ◽  
◽  
◽  
GENG Zhi-Yuan ◽  
ZHAO Cun-Yuan ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction

Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products

2019 ◽  
Vol 21 (36) ◽  
pp. 20296-20307 ◽  
Author(s):  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Lin Du
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Hydrogen Abstraction ◽  
Phase Reaction ◽  
Gas Phase Reaction

The role of water in preventing the barrierless hydrogen abstraction in the BrO + HO2 reaction is highlighted.

Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics

2004 ◽  
Vol 676 (1-3) ◽  
pp. 97-103 ◽  
Author(s):  
Annia Galano ◽  
J.Raúl Alvarez-Idaboy ◽  
Esther Agacino-Valdés ◽  
Ma.Esther Ruiz-Santoyo
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Mechanical Approach ◽  
Mechanism And Kinetics ◽  
Quantum Mechanical Approach
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