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http://dx.doi.org/10.5012/bkcs.2005.26.4.589

Calculation of the Solvation Free Energy of the Proton in Methanol  

Hwang, Sun-Gu (School of Free Major, Miryang National University)
Chung, Doo-Soo (School of Chemistry, NS 60, Seoul National University)
Publication Information
Bulletin of the Korean Chemical Society / v.26, no.4, 2005 , pp. 589-593 More about this Journal
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.
Keywords
Solvation; DFT; Poission-Boltzmann; Methanol;
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