Hydration effects on SN2 reactions: an integral equation study of free energy surfaces and corrections to transition-state theory

1989 ◽  
Vol 111 (15) ◽  
pp. 5680-5687 ◽  
Author(s):  
Shawn E. Huston ◽  
Peter J. Rossky ◽  
Dominic A. Zichi
Keyword(s):  
Integral Equation ◽  
Free Energy ◽  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Sn2 Reactions ◽  
Energy Surfaces

Free energy surfaces and transition state theory

1977 ◽  
Vol 54 (5) ◽  
pp. 288 ◽  
Author(s):  
F. R. Cruickshank ◽  
A. J. Hyde ◽  
D. Pugh
Keyword(s):  
Free Energy ◽  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Surfaces

Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?

2006 ◽  
Vol 125 (6) ◽  
pp. 064312 ◽  
Author(s):  
A. J. C. Varandas ◽  
P. J. S. B. Caridade ◽  
J. Z. H. Zhang ◽  
Q. Cui ◽  
K. L. Han
Keyword(s):  
Potential Energy ◽  
Transition State ◽  
Potential Energy Surfaces ◽  
Transition State Theory ◽  
State Theory ◽  
Fine Tuning ◽  
Energy Surfaces

Rate constants, timescales, and free energy barriers

2016 ◽  
Vol 41 (1) ◽  
Author(s):  
Peter Salamon ◽  
David Wales ◽  
Anca Segall ◽  
Yi-An Lai ◽  
J. Christian Schön ◽  
...  
Keyword(s):  
Free Energy ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Landscapes ◽  
Energy Barriers ◽  
Free Energy Landscapes

AbstractThe traditional connection between rate constants and free energy landscapes is extended to define effective free energy landscapes relevant on any chosen timescale. Although the Eyring–Polanyi transition state theory specifies a fixed timescale of

scholarly journals How to draw kinetic barrier diagrams for enzyme-catalysed reactions

1991 ◽  
Vol 276 (1) ◽  
pp. 265-268 ◽  
Author(s):  
J Südi
Keyword(s):  
Free Energy ◽  
Lactate Dehydrogenase ◽  
Transition State ◽  
Numerical Simulations ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Profile ◽  
Free Energy Profile ◽  
Direct Relevance ◽  
Self Consistency

A modified way to construct kinetic barrier diagrams is presented. Although the diagram superficially resembles a free-energy profile, it is independent of any conception derived from transition-state theory. Some simple calculations referring to the lactate dehydrogenase turnover reaction at equilibrium demonstrate self-consistency of the diagram and its direct relevance to the results of numerical simulations of the detailed course of enzyme-catalysed reactions.

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