Theoretical and experimental prediction of the redox potentials of metallocene compounds |
| |
Authors: | Ya-Ping Li Hai-Bo Liu Tao Liu Zhang-Yu Yu |
| |
Institution: | 1.School of Chemistry and Chemical Engineering,Qufu Normal University,Qufu, Shandong,P.R. China;2.Department of Chemistry and Chemical Engineering,Jining University,Qufu, Shandong,P.R. China |
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|