Reaction kinetics of hydrogen atom abstraction from isopentanol by the H atom and HO2˙ radical

2018 ◽  
Vol 20 (16) ◽  
pp. 10895-10905
Author(s):  
Prajakta Rajaram Parab ◽  
K. Alexander Heufer ◽  
Ravi Xavier Fernandes
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Reaction Kinetics ◽  
Hydrogen Atom Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Ho2 Radical

The formation of the transition state for the H-abstraction reaction from isopentanol by the HO2˙ radical.

scholarly journals Kinetics of Hydrogen Atom Abstraction from Substrate by an Active Site Thiyl Radical in Ribonucleotide Reductase

2014 ◽  
Vol 136 (46) ◽  
pp. 16210-16216 ◽  
Author(s):  
Lisa Olshansky ◽  
Arturo A. Pizano ◽  
Yifeng Wei ◽  
JoAnne Stubbe ◽  
Daniel G. Nocera
Keyword(s):  
Hydrogen Atom ◽  
Ribonucleotide Reductase ◽  
Active Site ◽  
Hydrogen Atom Abstraction ◽  
Thiyl Radical ◽  
Kinetics Of

Learning about Regiochemistry from a Hydrogen-Atom Abstraction Reaction in Water

2011 ◽  
Vol 88 (10) ◽  
pp. 1437-1438 ◽  
Author(s):  
Christopher Sears-Dundes ◽  
Yoeup Huon ◽  
Richard P. Hotz ◽  
Allan R. Pinhas
Keyword(s):  
Hydrogen Atom ◽  
Hydrogen Atom Abstraction ◽  
Abstraction Reaction ◽  
Reaction In Water

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 Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3by Hydroxyl Radical

2010 ◽  
Vol 31 (12) ◽  
pp. 3718-3722 ◽  
Author(s):  
Hari Ji Singh ◽  
Bhupesh Kumar Mishra ◽  
Pradeep Kumar Rao
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radical ◽  
Hydrogen Atom Abstraction ◽  
Abstraction Reaction
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