Theoretical studies on the mechanism and kinetics of the hydrogen abstraction reactions of threo -CF 3 CHFCHFC 2 F 5 and erythro-CF 3 CHFCHFC 2 F 5 (HFC-43-10mee) by OH radicals

2017 ◽  
Vol 1119 ◽  
pp. 59-64 ◽  
Author(s):  
S. Rasoul Hashemi ◽  
Vahid Saheb
Keyword(s):  
Hydrogen Abstraction ◽  
Oh Radicals ◽  
Theoretical Studies ◽  
Mechanism And Kinetics ◽  
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.

Mechanism and Kinetics of the Reaction of OH Radicals with Glyoxal and Methylglyoxal: A Quantum Chemistry+CVT/SCT Approach

ChemPhysChem ◽  
2004 ◽  
Vol 5 (9) ◽  
pp. 1379-1388 ◽  
Author(s):  
Annia Galano ◽  
J. Raúl Alvarez-Idaboy ◽  
Ma. Esther Ruiz-Santoyo ◽  
Annik Vivier-Bunge
Keyword(s):  
Quantum Chemistry ◽  
Oh Radicals ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of CnH2n+1COOCmH2m+1 + H

2015 ◽  
Vol 17 (1) ◽  
pp. 200-208 ◽  
Author(s):  
Lidong Zhang ◽  
Peng Zhang
Keyword(s):  
Chemical Kinetics ◽  
Hydrogen Abstraction ◽  
Alkyl Ester ◽  
Theoretical Studies ◽  
Recent Interest ◽  
High Level ◽  
Kinetics Of

Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules.

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