Transition State for Chemical Reactions in Solution

2019 ◽  
pp. 129-146
Author(s):  
Shigeki Kato
Keyword(s):  
Transition State ◽  
Chemical Reactions

On the Calculation of Transition State Activity Coefficient and Solvent Effects on Chemical Reactions

1998 ◽  
Vol 63 (12) ◽  
pp. 1969-1976 ◽  
Author(s):  
Alvaro Domínguez ◽  
Rafael Jimenez ◽  
Pilar López-Cornejo ◽  
Pilar Pérez ◽  
Francisco Sánchez
Keyword(s):  
Activity Coefficient ◽  
Transition State ◽  
Chemical Reactions ◽  
Solvent Effects ◽  
Transition State Theory ◽  
Reaction Medium ◽  
State Theory ◽  
Precursor Complex ◽  
State Activity ◽  
Classical Transition

Solvent effects, when the classical transition state theory (TST) holds, can be interpreted following the Brønsted equation. However, when calculating the activity coefficient of the transition state, γ# it is important to take into account that this coefficient is different from that of the precursor complex, γPC. The activity coefficient of the latter is, in fact, that calculated in classical treatments of salt and solvent effects. In this paper it is shown how the quotients γ#/γPC change when the reaction medium changes. Therefore, the conclusions taken on the basis of classical treatments may be erroneous.

Dynamical resonances in chemical reactions

2018 ◽  
Vol 47 (17) ◽  
pp. 6744-6763 ◽  
Author(s):  
Tao Wang ◽  
Tiangang Yang ◽  
Chunlei Xiao ◽  
Zhigang Sun ◽  
Donghui Zhang ◽  
...  
Keyword(s):  
Transition State ◽  
Chemical Kinetics ◽  
Chemical Reactions ◽  
Reaction Dynamics

The transition state is a key concept in the field of chemistry and is important in the study of chemical kinetics and reaction dynamics.

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