Chemical reaction mechanisms at unusually low temperatures: the gas-phase reaction of acetylene radical cation with molecular hydrogen

1989 ◽  
Vol 111 (21) ◽  
pp. 8293-8294 ◽  
Author(s):  
Michael Hawley ◽  
Mark A. Smith
Keyword(s):  
Gas Phase ◽  
Radical Cation ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Low Temperatures ◽  
Molecular Hydrogen ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Chemical Reaction Mechanisms

Atmospheric HFEs degradation in the gas phase: Reaction of HFE-7500 with Cl atoms at low temperatures

2009 ◽  
Vol 479 (1-3) ◽  
pp. 20-24 ◽  
Author(s):  
Yolanda Díaz-de-Mera ◽  
Alfonso Aranda ◽  
Iván Bravo ◽  
Elena Moreno ◽  
Ernesto Martínez ◽  
...  
Keyword(s):  
Gas Phase ◽  
Low Temperatures ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Cl Atoms

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.

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