Theoretical and experimental prediction of the redox potentials of metallocene compounds

The standard redox electrode potential ( E °) values of metallocene compounds are obtained theoretically with density functional theory (DFT) method at B3LYP/6-311++G( d , p ) level and experimentally with cyclic voltammetry (CV). The theoretical E ° values of metallocene compounds are in good agreement with experimental ones. We investigate the substituent effects on the redox properties of metallocene compounds. Among the four metallocene compounds, the E ° values is largest for titanocene dichloride and smallest for ferrocene.