The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8

2016 ◽  
Vol 225 ◽  
pp. 128-132 ◽  
Author(s):  
Christian Chmelik ◽  
Jörg Kärger
1998 ◽  
Vol 63 (12) ◽  
pp. 1969-1976 ◽  
Author(s):  
Alvaro Domínguez ◽  
Rafael Jimenez ◽  
Pilar López-Cornejo ◽  
Pilar Pérez ◽  
Francisco Sánchez

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.


2018 ◽  
Vol 20 (39) ◽  
pp. 25224-25234 ◽  
Author(s):  
Timothy A. H. Burd ◽  
Xiao Shan ◽  
David C. Clary

Semi-classical Transition State theory can be applied to catalysed atmospheric reactions, but reaction mode anharmonicity must be treated carefully.


1992 ◽  
Vol 166 (1-2) ◽  
pp. 115-121 ◽  
Author(s):  
Jan Turulski ◽  
Barbara Pezler ◽  
Jan Niedzielski

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