A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

2021 ◽  
Vol 23 (12) ◽  
pp. 7333-7342
Author(s):  
Wenqi Chen ◽  
Xuan Guo ◽  
Lifang Chen ◽  
Ruiming Zhang ◽  
Yan Li ◽  
...  
Keyword(s):  
Atmospheric Chemistry ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Ethyl Radicals

Hydrogen abstraction reactions of (cyclo)alkanes by radicals play a fundamental role in both combustion and atmospheric chemistry.

scholarly journals Correction: A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

2021 ◽  
Author(s):  
Wenqi Chen ◽  
Xuan Guo ◽  
Lifang Chen ◽  
Ruiming Zhang ◽  
Yan Li ◽  
...  
Keyword(s):  
Hydrogen Abstraction ◽  
Chem Phys ◽  
Kinetics Study ◽  
Ethyl Radicals ◽  
Phys Chem Chem Phys

Correction for ‘A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals’ by Wenqi Chen et al., Phys. Chem. Chem. Phys., 2021, 23, 7333–7342, DOI: 10.1039/D1CP00386K.

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.

scholarly journals Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

2014 ◽  
Vol 118 (3) ◽  
pp. 554-560 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
A. Fernandez-Ramos ◽  
Y. V. Suleimanov ◽  
J. C. Corchado
Keyword(s):  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Exploring the role of a single water molecule in the tropospheric reaction of glycolaldehyde with an OH radical: a mechanistic and kinetics study

RSC Advances ◽  
2016 ◽  
Vol 6 (35) ◽  
pp. 29080-29098 ◽  
Author(s):  
Ramanpreet Kaur ◽  
Vikas Vikas
Keyword(s):  
Water Molecule ◽  
Hydrogen Abstraction ◽  
Oh Radical ◽  
Kinetics Study ◽  
Single Water Molecule ◽  
Atmospheric Reaction

This work reveals that though a single-water molecule decelerates the atmospheric reaction between the glycolaldehyde and OH radical, however, it facilitates the cis–​trans interconversion along the hydrogen-abstraction pathways.

Pyrolysis of triethylgallium by the toluene carrier technique

1979 ◽  
Vol 57 (24) ◽  
pp. 3178-3181 ◽  
Author(s):  
Michellene C. Paputa ◽  
Stanley James W. Price
Keyword(s):  
Thermal Decomposition ◽  
Pressure Range ◽  
Hydrogen Abstraction ◽  
Significant Extent ◽  
Rate Determining Step ◽  
Surface Catalysis ◽  
Gas System ◽  
One Step ◽  
Gallium Hydride ◽  
Ethyl Radicals

The pyrolysis of triethylgallium has been studied in a toluene carrier gas system in the temperature range of 464.7 to 700.7 K and a pressure range of 0.82 to 3.73 kPa. From the data obtained from this work, the following mechanism for the thermal decomposition of the metal alkyl is proposed:[Formula: see text]where [1] is the rate determining step. After runs below 606 K were corrected for the contribution of a concurrent residual reaction, a least-squares analysis of experimental results from 567 to 651 K based on both product and residual alkyl analysis gave[Formula: see text]at 1.60 kPa.The rate constant, k1, is very slightly pressure-dependent as revealed by tests at 648.0 K (80% and 45% decomposition). Studies indicate there is no detectable surface catalysis effect. Similarly, no effect was observed for changes in concentration or contact time.The mechanism for the formation of polymeric gallium hydride in reaction [4] is not clearly defined and may consist of more than one step. Reaction [5] is slow but based on the C2H4:H2 ratio must occur to a significant extent (40–80%) during a run. Further decomposition occurs between runs, causing a build-up of H2 in the reaction vessel.Experimental data for the hydrogen abstraction by ethyl radicals from toluene[Formula: see text]yield the equation[Formula: see text]

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

2017 ◽  
Vol 19 (29) ◽  
pp. 19341-19351 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Yury V. Suleimanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Cyano Radical ◽  
Hydrogen Abstraction Reaction

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

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