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.
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References
T. J. Kealy and P. L. Pauson, Nature 168, 1039 (1951)
S. A. Miller, J. A. Tebboth, and J. F. Tremaine, J. Chem. Soc. 25, 632 (1952).
D. Conroy, A. Moisala, S. Cardoso, A. Windle, and J. Davidson, Chem. Eng. Sci. 65, 2965 (2010).
W. Liu, Q. Xu, Y. Ma, Y. Liang, N. Dong, and D. Guan, J. Organomet. Chem. 625, 128 (2001).
S. Top, A. Vessières, G. Leclercq, J. Quivy, J. Tang, J. Vaissermann, M. Huché, and G. Jaouen, Chem.-Eur. J. 9, 5223 (2003).
R. X. Deng, Y. Z. Huang, X. N. Ma, G. C. Li, R. Zhu, B. Wang, Y. B. Kang, and Z. H. Gu, J. Am. Chem. Soc. 136, 4472 (2014).
T. Liu, C. M. Du, Z. Y. Yu, L. L. Han, and D. J. Zhang, J. Phys. Chem. B 117, 2081 (2013).
M. Namazian, H. R. Zare, and M. L. Coote, Biophys. Chem. 132, 64 (2008).
H. R. Zare, M. Eslami, M. Namazian, and M. L. Coote, J. Phys. Chem. B 113, 8080 (2009).
J. Choi, M. Fujitsuka, S. Tojo, and T. Majima, J. Am. Chem. Soc. 134, 13430 (2012).
R. Yamagami, K. Kobayashi, and S. Tagawa, J. Am. Chem. Soc. 130, 14772 (2008).
D. C. Grills, J. A. Farrington, B. H. Layne, S. V. Lymar, B. A. Mello, J. M. Preses, and J. F. Wishart, J. Am. Chem. Soc. 136, 5563 (2014).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, et al., Gaussian 09, Revision A.1 (Gaussian, Inc., Wallingford, CT, 2009).
N. Kumar and J. M. Seminario, J. Phys. Chem. A 119, 689 (2015).
M. Marianski and J. J. Dannenberg, J. Phys. Chem. B 116, 1437 (2012).
Y. Takano and K. N. Houk, J. Chem. Theor. Comput. 1, 70 (2005).
A. Kumar, A. Adhikary, L. Shamoun, and M. D. Sevilla, J. Phys. Chem. B 120, 2115 (2016).
M. Eslami, H. R. Zare, and M. Namazian, J. Phys. Chem. B 116, 12552 (2012).
J. Wang, Analytical Electrochemistry (Wiley, New York, 2000).
G. W. Gokel, Dean’s Handbook of Organic Chemistry (McGraw-Hill, New York, 2004).
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Li, YP., Liu, HB., Liu, T. et al. Theoretical and experimental prediction of the redox potentials of metallocene compounds. Russ. J. Phys. Chem. 91, 2176–2179 (2017). https://doi.org/10.1134/S0036024417110358
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DOI: https://doi.org/10.1134/S0036024417110358