![RASChETY METODOM FUNKCIONALA PLOTNOSTI REDOKS-POTENCIALA SISTEMY [Fe(CN)
6]
3-/[Fe(CN)
6]
4- V RAMKAH MOLEKULYaRNO-KONTINUAL'NOY MODELI SOL'VATACII](/upload/21232f297a57a5a743894a0e4a801fc3/journals/cover/95166a87c76a31158ddbba941da1ca51.jpeg)
Within the density functional theory using a number of functionals and of atomic basis sets, the standard redox potential for the [Fe(CN) 6] 3-/[Fe(CN) 6] 4- system has been calculated. It has been shown, that a reasonable agreement with the experimental value can be achieved by using a molecular-continuum model of solvation in which the nearest surrounding of the complexes under study includes twelve H 2O molecules and the interaction of such a supermolecule with a dielectric medium is taken into account by the PCM model.
редокс-система [Fe(CN) 6] 3-/[Fe(CN) 6] 4-, редокс-потенциал, методы функционала плотности, молекулярно-континуальная модель, [Fe(CN) 6] 3-/[Fe(CN) 6] 4- redox system, redox potential, density functional methods, molecular-continuum model
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