Kinetics of hydrogen abstraction reactions of CF3CHO, CF2ClCHO, CFCl2CHO and CCl3CHO with OH Radicals: An ab initio study

2001 ◽  
Vol 3 (18) ◽  
pp. 3961-3966 ◽  
Author(s):  
Asit K. Chandra ◽  
Tadafumi Uchimaru ◽  
Masaaki Sugie
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Oh Radicals ◽  
Ab Initio Study ◽  
Kinetics Of

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

2020 ◽  
Vol 22 (44) ◽  
pp. 25740-25746
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Master Equation ◽  
Hydrogen Abstraction ◽  
Kinetic Mechanism ◽  
Oh Radicals ◽  
Rate Model ◽  
Wide Range ◽  
Detailed Kinetics ◽  
Kinetics Of ◽  
Detailed Kinetic Mechanism

The detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (T = 200–2000 K & P = 0.76–76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic RRKM-based Master equation rate model.

Experimental and ab Initio Study of the HO2·CH3OH Complex:  Thermodynamics and Kinetics of Formation†

2006 ◽  
Vol 110 (21) ◽  
pp. 6948-6959 ◽  
Author(s):  
Lance E. Christensen ◽  
Mitchio Okumura ◽  
Jaron C. Hansen ◽  
Stanley P. Sander ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of Formation ◽  
Kinetics Of

Ab initio study of hydrogen abstraction by triplet cyclopropylidene and planar triplet allene

1991 ◽  
Vol 56 (22) ◽  
pp. 6377-6379 ◽  
Author(s):  
William C. Shakespeare ◽  
Richard P. Johnson
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study
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