화학공학소재연구정보센터
Journal of Electroanalytical Chemistry, Vol.385, No.1, 1-8, 1995
Theoretical-Studies of Electrode-Potentials in Aqueous-Solution - Investigation of Individual Contributions from Electrostatic, Cavity and Dispersion Interactions to Redox Potentials
Electrode potentials of some benzoquinones and naphthoquinones were calculated using ab-initio and AM1 methods. The effect of individual contributions from electrostatic, cavity and dispersion interactions were analyzed for polar and nonpolar molecules. Up to 7% of variation in the electrode potentials of quinones studied in this work is due to cavitation and 15% to the dispersion term. Both SCRF and FEP methods give reasonable agreement when 6-31G* basis set is used at the Hartree-Fock level. Comparison of the AM1 calculated electrode potentials with the AM1-COSMO results shows the superiority of the SCRF model and the importance of the inclusion of the cavity and dispersion terms.