A Computational Study of the Kinetics of the NO3Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO:  X = F, Cl, H, CH3)

2002 ◽  
Vol 106 (2) ◽  
pp. 384-394 ◽  
Author(s):  
Nelaine Mora-Diez ◽  
Russell J. Boyd
Keyword(s):  
Computational Study ◽  
Abstraction Reaction ◽  
Kinetics Of

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 Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Kinetics of radical exchange in the reaction of CF3 radicals with tin tetramethyl

1976 ◽  
Vol 54 (10) ◽  
pp. 1617-1623 ◽  
Author(s):  
T. N. Bell ◽  
P. J. Young
Keyword(s):  
Exchange Reaction ◽  
Rate Constant ◽  
Additional Data ◽  
Hydrogen Abstraction ◽  
Arrhenius Parameters ◽  
Abstraction Reaction ◽  
Reaction Proceeds ◽  
Kinetics Of

The reaction of CF3 radicals with SnMe4 leads to hydrogen abstraction and also radical exchange.[Formula: see text]We propose the exchange reaction proceeds via a five coordinate intermediate. The Arrhenius parameters for the exchange reaction are,[Formula: see text]Additional data for the H abstraction reaction[Formula: see text]combined with previous data yields an improved rate constant for abstraction,[Formula: see text]

Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

2019 ◽  
Vol 21 (41) ◽  
pp. 23162-23168
Author(s):  
Marco D'Abramo ◽  
Sara Del Galdo ◽  
Andrea Amadei
Keyword(s):  
Temperature Dependence ◽  
Computational Study ◽  
Computational Modelling ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of ◽  
Unfolding Thermodynamics

Here we present a theoretical–computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein.

Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate

2014 ◽  
Vol 94 ◽  
pp. 63-73 ◽  
Author(s):  
Jing Li ◽  
Haijie Cao ◽  
Dandan Han ◽  
Mingyue Li ◽  
Xin Li ◽  
...  
Keyword(s):  
Vinyl Acetate ◽  
Computational Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

scholarly journals Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C2H3 with CH3F

2012 ◽  
Vol 28 (07) ◽  
pp. 1623-1629 ◽  
Author(s):  
FENG Li-Xia ◽  
◽  
JIN Ling-Xia ◽  
WANG Wei-Na ◽  
WANG Wen-Liang ◽  
...  
Keyword(s):  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Mechanism And Kinetics ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction
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