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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 4
BKCSDE 26(4)
April 20, 2005 

 
Title
Calculation of the Solvation Free Energy of the Proton in Methanol
Author
Sungu Hwang*, Doo Soo Chung
Keywords
Solvation, DFT, Poission-Boltzmann, Methanol
Abstract
The solvation free energy of proton in methanol was calculated by B3LYP flavor of density functional,calculations in combination with the Poisson-Boltzmann continuum solvation model. In order to check the,adequacy of the computation level, the free energies of clustering in the gas phase were compared with the,experimental data. The solvents were taken into account in a hybrid manner, i.e. one to five molecules of,methanol were explicitly considered while other solvent molecules were represented with an implicit solvation,model.
Page
589 - 593
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