Bulletin of the Korean Chemical Society

  • 제26권4호
  • /
  • Pages.589-593
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  • 2005
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 발행 : 2005.04.20
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초록

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.

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참고문헌

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