scholarly journals Application of Transition State Theory to Estimate Diffusion Controlled Bimolecular Reaction Rate Constants.

1981 ◽  
Vol 35b ◽  
pp. 529-531 ◽  
Author(s):  
Vernon D. Parker ◽  
Ann-Marie Eklund ◽  
Toshiaki Nishida ◽  
Curt R. Enzell ◽  
Curt R. Enzell
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Reaction Rate ◽  
Bimolecular Reaction ◽  
State Theory ◽  
Reaction Rate Constants ◽  
Diffusion Controlled

scholarly journals Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

2015 ◽  
Vol 229 (5) ◽  
Author(s):  
Daniel Nurkowski ◽  
Stephen J. Klippenstein ◽  
Yuri Georgievskii ◽  
Marco Verdicchio ◽  
Ahren W. Jasper ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Master Equation ◽  
Rate Constants ◽  
Transition State Theory ◽  
Reaction Rate ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Reaction Rate Constants ◽  
Variational Transition State

AbstractIn this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH)

DFT Investigation of the Mechanism and Chemical Kinetics for the Gelation of Colloidal Silica

2013 ◽  
Vol 1547 ◽  
pp. 173-182
Author(s):  
Steven S. Burnett ◽  
James W. Mitchell
Keyword(s):  
Transition State ◽  
Ammonium Chloride ◽  
Rate Constants ◽  
Density Functional ◽  
Reaction Rate ◽  
Colloidal Silica ◽  
Energy Surface ◽  
State Theory ◽  
Functional Theory ◽  
Reaction Rate Constants

ABSTRACTThe mechanism for the gelation reaction of colloidal silica, Si(OH)4 +Si(OH)3 (O)- ----> Si2O8H5- + H2O, by an anionic pathway was investigated using density functional theory(DFT). Using transition state theory, the rate constants were obtained by analyzing the potential energy surface at the reactants, saddle point, and the products. In addition, reaction rate constants were investigated in the presence of ammonium chloride (NH4Cl) and sodium chloride (NaCl). These salts act as catalysts to induce gelation by destabilizing the double layer of colloidal silica to allow for Van der Waal interactions. Furthermore, it was observed that ammonium chloride plays an important role by initiating a hydride transfer allowing the reaction to proceed from the second transition state to the final product.

scholarly journals The Limitation of the Combination of Transition State Theory and Thermodynamics for the Reactions of Proteins and Nucleic Acids

Biomolecules ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 28
Author(s):  
Nobuo Shimamoto
Keyword(s):  
Nucleic Acids ◽  
Transition State ◽  
Stationary State ◽  
Transition State Theory ◽  
Reaction Rate ◽  
State Theory

When a reaction is accompanied by a change with the speed close to or slower than the reaction rate, a circulating reaction flow can exist among the reaction states in the macroscopic stationary state. If the accompanying change were at equilibrium in the timescale of the relevant reaction, the transition-state theory would hold to eliminate the flow.

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