Theoretical study of the reaction of the ethynyl radical with ammonia (C2H + NH3): hydrogen abstraction versus condensation

2004 ◽  
Vol 6 (16) ◽  
pp. 4111 ◽  
Author(s):  
Hue Minh Thi Nguyen ◽  
Shaun Avondale Carl ◽  
Jozef Peeters ◽  
Minh Tho Nguyen
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Ethynyl Radical

Theoretical study of hydrogen abstraction from quadricyclane by small radicals

2021 ◽  
Vol 1200 ◽  
pp. 113232
Author(s):  
Wen-Hui Kong ◽  
Yi-Wei Li ◽  
Jing-Bo Wang ◽  
Xiang-Yuan Li
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 2. Reaction of Methanol with Chlorine and Bromine Atoms

1998 ◽  
Vol 102 (46) ◽  
pp. 9230-9243 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Theoretical study of the reaction of ethynyl radical with acetonitrile

2008 ◽  
Vol 121 (1-2) ◽  
pp. 33-41 ◽  
Author(s):  
Jing-Yu Sun ◽  
Yi-Zhen Tang ◽  
Hao Sun ◽  
Xiu-Juan Jia ◽  
Xiu-Mei Pan ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Ethynyl Radical

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.

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