Ionization of Organic Acids in Dimethyl Sulfoxide Solution:  A Theoretical Ab Initio Calculation of the pKaUsing a New Parametrization of the Polarizable Continuum Model

2004 ◽  
Vol 108 (1) ◽  
pp. 166-171 ◽  
Author(s):  
Gizelle I. Almerindo ◽  
Daniel W. Tondo ◽  
Josefredo R. Pliego
Keyword(s):  
Organic Acids ◽  
Ab Initio ◽  
Dimethyl Sulfoxide ◽  
Ab Initio Calculation ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Dimethyl Sulfoxide Solution ◽  
Polarizable Continuum

Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model

2005 ◽  
Author(s):  
Dimitrios C. Karampinos ◽  
John G. Georgiadis ◽  
Todd J. Martinez
Keyword(s):  
Ab Initio ◽  
Continuum Model ◽  
Numerical Approach ◽  
Polarizable Continuum Model ◽  
Electrostatic Problem ◽  
Ionic Hydration ◽  
Hydrated Ions ◽  
Experimental Values ◽  
Polarizable Continuum ◽  
Thermodynamics And Statistical Mechanics

The formulation of an ab initio method for the quantification of the energetics of ionic hydration is reviewed from the viewpoint of thermodynamics and statistical mechanics. The numerical approach, termed as the Polarizable Continuum Model, solves the exact quantum mechanical problem for the solute coupled with the electrostatic problem of the solvent, the latter being described as an effective continuous medium. The results show that the method can reproduce the experimental values of solvation energy for 3 cations and 3 anions by using only one adjustable parameter (scaled ionic radius) and can therefore be used in the furthter study of energetics and structure of hydrated ions.

Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

1996 ◽  
Vol 255 (4-6) ◽  
pp. 327-335 ◽  
Author(s):  
Maurizio Cossi ◽  
Vincenzo Barone ◽  
Roberto Cammi ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Ab Initio Study ◽  
Solvated Molecules ◽  
Polarizable Continuum
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