Theoretical and experimental prediction of the redox potentials of metallocene compounds
- Autores: Li Y.1, Liu H.1, Liu T.2, Yu Z.1,2
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Afiliações:
- School of Chemistry and Chemical Engineering
- Department of Chemistry and Chemical Engineering
- Edição: Volume 91, Nº 11 (2017)
- Páginas: 2176-2179
- Seção: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169768
- DOI: https://doi.org/10.1134/S0036024417110358
- ID: 169768
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Resumo
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.
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Sobre autores
Ya-Ping Li
School of Chemistry and Chemical Engineering
Email: liutao_2005@126.com
República Popular da China, Qufu, Shandong, 273165
Hai-Bo Liu
School of Chemistry and Chemical Engineering
Email: liutao_2005@126.com
República Popular da China, Qufu, Shandong, 273165
Tao Liu
Department of Chemistry and Chemical Engineering
Autor responsável pela correspondência
Email: liutao_2005@126.com
República Popular da China, Qufu, Shandong, 273155
Zhang-Yu Yu
School of Chemistry and Chemical Engineering; Department of Chemistry and Chemical Engineering
Email: liutao_2005@126.com
República Popular da China, Qufu, Shandong, 273165; Qufu, Shandong, 273155