Theoretical study on the kinetics for OH reactions with CH3OH and C2H5OH

2007 ◽  
Vol 31 (1) ◽  
pp. 159-166 ◽  
Author(s):  
Shucheng Xu ◽  
M.C. Lin
Keyword(s):  
Theoretical Study ◽  
Oh Reactions

Atmospheric Fate of Nitramines: An Experimental and Theoretical Study of the OH Reactions with CH3NHNO2and (CH3)2NNO2

2014 ◽  
Vol 118 (19) ◽  
pp. 3450-3462 ◽  
Author(s):  
Mihayo Musabila Maguta ◽  
Marius Aursnes ◽  
Arne Joakim Coldevin Bunkan ◽  
Katie Edelen ◽  
Tomáš Mikoviny ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Atmospheric Fate ◽  
Oh Reactions

scholarly journals Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Romina Castañeda ◽  
Cristina Iuga ◽  
J. Raúl Álvarez-Idaboy ◽  
Annik Vivier-Bunge
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Branching Ratio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Oh Radicals ◽  
Atmospheric Conditions ◽  
Total Rate ◽  
Aliphatic Aldehydes ◽  
Oh Reactions

In this work, a theoretical study is presented on the mechanism of OH reactions with C1-C5 aliphatic aldehydes. We have shown that, starting from butanal, the Cβ H-abstraction channel becomes relatively important and it contributes moderately to the total rate constant. Calculated overall rate coefficients at the CCSD(T)/6-311++G**//BHandHLYP/6-311++G** level are in excellent agreement with experimental data, supporting the proposed mechanisms. Negative activation energies are found to be in agreement with the temperature dependence observed for aldehydes. The branching ratio between the aldehydic and Cβ hydrogen abstraction is not significantly modified as temperature increases from 230 to 330 K.

Experimental and Theoretical Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH3F

2008 ◽  
Vol 112 (48) ◽  
pp. 12416-12429 ◽  
Author(s):  
Marina Marinkovic ◽  
Margret Gruber-Stadler ◽  
J. Michael Nicovich ◽  
Raenell Soller ◽  
Max Mülhäuser ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Oh Reactions

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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