Quantum chemical model of solvation for calculation of electrode potentials of redox processes involving ferrocene,cobaltocene, and their ions |
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Authors: | An M Kuznetsov A N Maslii L I Krishtalik |
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Institution: | (1) Kazan State Technological University, ul. K. Marksa 68, 420015 Kazan, Russia;(2) Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskii pr. 31, 119991 Moscow, Russia |
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Abstract: | Quantum chemical calculations of solvation energy for ferrocene and cobaltocene molecules and their ionic forms in water, acetonitrile, methanol, and acetone are performed in terms of the B3LYP density functional method by taking into account solvation effects and using the polarized continuum model (PCM). Standard electrode potentials of the corresponding redox pairs, the effect of solvent on them, and the overall energy of the transfer of cobaltocene cation and anion between two solvents are calculated. The calculation results well agree with the available experimental data. The present study provides sufficiently reliable grounds for the application of an ion—metallocene molecule redox pair as a pilot system for the comparison of electrode potentials and solvation energies in different solvents. |
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Keywords: | ferrocene cobaltocene B3LYP method solvation PCM model redox processes electrode potentials transfer energy |
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