A Study of the Hydrogen Abstraction Reactions of C2H Radical with CH3CN, C2H5CN, and C3H7CN by Dual-Level Generalized Transition State Theory

2008 ◽  
Vol 112 (36) ◽  
pp. 8455-8463 ◽  
Author(s):  
Zeng-Xia Zhao ◽  
Jing-Yao Liu ◽  
Li Wang ◽  
Hong-Xing Zhang ◽  
Chun-Yuan Hou ◽  
...  
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
State Theory ◽  
C2h Radical

Kinetics of hydrogen abstraction O(3P)+alkane→OH+alkyl reaction class: An application of the reaction class transition state theory

2008 ◽  
Vol 152 (1-2) ◽  
pp. 177-185 ◽  
Author(s):  
Lam K. Huynh ◽  
Shaowen Zhang ◽  
Thanh N. Truong
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
State Theory ◽  
Kinetics Of

Étude théorique des réactions d'abstraction d'hydrogène , avec R, X≡H, CH3, NH2,OH et F

1985 ◽  
Vol 63 (7) ◽  
pp. 1447-1456 ◽  
Author(s):  
Georges Leroy ◽  
Michel Sana ◽  
Anne Tinant
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
State Theory ◽  
Arrhenius Behavior ◽  
Activation Barriers ◽  
Empirical Procedure ◽  
Semi Empirical ◽  
Theory And Experiment

Hydrogen abstraction reactions [Formula: see text] with R, X≡H, CH3, NH2,OH, and F have been studied at the abinitio 6-31G – UHF level. However, energetic properties were computed at the CI level. Rate constants and Arrhenius parameters have been obtained using the transition state theory formalism with Eckart's tunneling correction. The discrepancy between theoretical and experimental results led us to elaborate a semi-empirical procedure to calculate activation barriers, in which the bonds R—H and X—H are represented by Morse curves. Thus, the agreement between theory and experiment is much better. Moreover, the results obtained by this procedure demonstrate the non-Arrhenius behavior of all the reactions under consideration and allow us to rationalize a large number of experimental facts.

scholarly journals Theoretical Kinetics Study Of The HO2 + C2H5OH Hydrogen Abstraction Reaction

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Nguyen Trong Nghia
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
Branching Ratios ◽  
State Theory ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Ho2 Radical

C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical has been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory. There are ten pair products have been found including C2H5O + H2O2 (PR1), CH3CHOH + H2O2 (PR2), CH2CH2OH + H2O2 (PR3), CH3CH2OOOH + H (PR4), C2H5 + HOOOH (PR5), CH3CH2OOH + OH (PR6), CH3CH(OH)OOH + H (PR7), HOCH2CH2OH + H (PR8), HOOCH3 + CH2OH (PR9), and CH3 + HOOCH2OH (PR10) in which the second and third ones are the major channels. The rate constants and branching ratios for all H-abstraction reactions have been calculated using the conventional transition state theory with asymmetric Eckart tunneling corrections for the temperature ranging from 298 to 2000 K.

Sign in / Sign up

Export Citation Format

Share Document