Ab Initio Theoretical Studies on the Kinetics of Hydrogen Abstraction Type Reactions of Hydroxyl Radicals with CH3CCl2F and CH3CClF2

2018 ◽  
Vol 92 (3) ◽  
pp. 442-448
Author(s):  
Vahid Saheb ◽  
Samira Maleki
Keyword(s):  
Ab Initio ◽  
Hydroxyl Radicals ◽  
Hydrogen Abstraction ◽  
Theoretical Studies ◽  
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

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.

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Energetics and kinetics of various cyano radical hydrogen abstractions

2021 ◽  
Vol 23 (5) ◽  
pp. 3389-3400
Author(s):  
Alexandra D. Burke ◽  
Michael C. Bowman ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Cyano Radical ◽  
Kinetics Of

Accurate energetics and rate constants have been obtained for various hydrogen abstraction reactions by the cyano radical using highly accurate ab initio methods.

Sign in / Sign up

Export Citation Format

Share Document