scholarly journals Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications

2019 ◽  
Vol 21 (16) ◽  
pp. 8445-8456 ◽  
Author(s):  
Zahra Safaei ◽  
Abolfazl Shiroudi ◽  
Ehsan Zahedi ◽  
Mika Sillanpää
Keyword(s):  
Quantum Chemistry ◽  
Transition State ◽  
Reaction Kinetics ◽  
Hydroxyl Radicals ◽  
Transition State Theory ◽  
Oxidation Mechanism ◽  
State Theory ◽  
Atmospheric Oxidation ◽  
Oxidation Reactions ◽  
Quantum Chemistry Calculations

The atmospheric oxidation mechanism of imidazole initiated by hydroxyl radicals is investigated via OH-addition and H-abstraction pathways by quantum chemistry calculations at the M06-2X/aug-cc-pVTZ level of theory coupled with reaction kinetics calculations using statistical Rice–Ramsperger–Kassel–Marcus (RRKM) theory and transition state theory (TST).

scholarly journals A fallacy in some interpretations of the quasi-thermodynamics of reaction kinetics

1984 ◽  
Vol 37 (4) ◽  
pp. 867 ◽  
Author(s):  
SD Hamann
Keyword(s):  
Transition State ◽  
Reaction Kinetics ◽  
Transition State Theory ◽  
State Theory

The fact that experimentally determined 'volumes of activation' and 'entropies of activation' obey a relationship that is formally similar to one of Maxwell's thermodynamic relations is a mathematicalconsequence of the definitions of those quantities. Contrary to suggestions in the literature, it provides no evidence in support of the quasi-thermodynamic and equilibrium assumptions of the transition state theory.

Reaction Kinetics of CO + HO2→ Products:  Ab Initio Transition State Theory Study with Master Equation Modeling†

2007 ◽  
Vol 111 (19) ◽  
pp. 4031-4042 ◽  
Author(s):  
Xiaoqing You ◽  
Hai Wang ◽  
Elke Goos ◽  
Chih-Jen Sung ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Master Equation ◽  
Reaction Kinetics ◽  
Transition State Theory ◽  
State Theory ◽  
Equation Modeling ◽  
Kinetics Of

Theoretical Study on the Reaction of Et3GeCH=CH2 with Et3SiOH

2012 ◽  
Vol 549 ◽  
pp. 301-304
Author(s):  
Xin Cheng Chen ◽  
Xiao Yun Han ◽  
Wan Yong Ma ◽  
Li Gang Gai
Keyword(s):  
Quantum Chemistry ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Theoretical Study ◽  
State Theory ◽  
Arrhenius Behavior ◽  
Variational Transition State Theory ◽  
Temperature Range ◽  
Variational Transition State

The reaction of Et3GeCH=CH2 + Et3SiOH → Et3SiO–Ge–Et3 + CH2=CH2 has been studied using quantum chemistry methods. Geometries of reactants, transition states, and products have been optimized respectively at the b3lyp/6-311+g(2d,2p) level. The rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvaturetunneling contributions (CVT/SCT) over the temperature range of 200-3500K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows: k(T)=1.43×10-38T 5.41exp(-13200/T) (in units of cm3 molecule-1s-1).

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