Abstract
The molecular and electronic structures of the (CpFe)2C60H10 complex of the D 5d symmetry, where Cp is the \(^ \cdot C_5 H_5 \) cyclopentadienyl radical, are simulated using the ab initio Hartree-Fock-Roothaan method in the 3–21G basis set. In this complex, hydrogen atoms are attached to carbon atoms of the C60 fullerene which occupy α-positions with respect to two oppositely lying five-membered rings. Each FeCp semisandwich moiety is linked to atoms of one of these five-membered rings by the η5-π-type bond. It is found that the energy of the η5-π Fe-C60H10 bonds in the (CpFe)2C60H10 complex is comparable to that of the η5-π Fe-Cp bond in the FeCp2 ferrocene molecule. The optimum geometry calculated for the (CpFe)2C60H10 complex is used for modeling of the structure of the quasi-linear macromolecule [-FeC60H10-]n,
(I). The band structure of the energy spectrum of macromolecule I is calculated in the valence approximation of the extended Hückel method within the crystalline-orbital approach. The band gap in the spectrum of macromolecule I is ∼2.27 eV. The band structure of the spectrum of this macromolecule is compared with the spectra of the hypothetical molecules [-FeCp-]n and [-FeC20-]n.
Similar content being viewed by others
References
W. Siebert, Usp. Khim. 60(7), 1553 (1991).
H. Werner and A. Salzer, Synth. React. Inorg. Met.-Org. Chem. 2, 239 (1972).
A. Salzer and H. Werner, Angew. Chem. 84, 949 (1972).
E. Dubler, M. Textor, H. R. Oswald, and A. Salzer, Angew. Chem. 86, 125 (1974).
K. Hoshino, T. Kurikawa, H. Takeda, et al., J. Phys. Chem. 99, 3053 (1995).
T. Kurikawa, M. Hirano, H. Takeda, et al., J. Phys. Chem. 99, 16248 (1995).
T. Yasuike, A. Nakajima, S. Yabushita, and K. Kaya, J. Phys. Chem. 101, 5360 (1997).
T. Yasuike and S. Yabushita, J. Phys. Chem. A 103, 4533 (1999).
S. Nagao, Y. Negishi, A. Kato, et al., J. Phys. Chem. A 103, 8909 (1999).
A. Nakajima and K. Kaya, J. Phys. Chem. A 104, 176 (2000).
M. Hirano, K. Juda, A. Nakajima, and K. Kaya, J. Phys. Chem. A 101, 4893 (1997).
A. L. Chistyakov and I. V. Stankevich, Izv. Akad. Nauk, Ser. Khim., No. 9, 1649 (1999).
A. L. Chistyakov, I. V. Stankevich, and N. P. Gambaryan, Izv. Akad. Nauk, Ser. Khim., No. 5, 855 (1995) [Russ. Chem. Bull. 44, 828 (1995)].
M. Sawamura, H. Iikura, and E. Nakamura, J. Am. Chem. Soc. 118, 12850 (1996).
H. Prinzbach, A. Weiler, P. Landenberger, et al., Nature 407, 60 (2000).
W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem. 14, 1347 (1993).
R. Hoffmann, J. Chem. Phys. 39, 1397 (1963).
D. A. Bochvar, E. G. Gal’pern, and I. V. Stankevich, Zh. Strukt. Khim. 29(1), 26 (1988).
J. W. Lauher, M. Elian, R. H. Summerville, and R. Hoffmann, J. Am. Chem. Soc. 98, 3219 (1976).
Author information
Authors and Affiliations
Additional information
__________
Translated from Fizika Tverdogo Tela, Vol. 43, No. 5, 2001, pp. 951–954.
Original Russian Text Copyright © 2001 by Gal’pern, Stankevich, Chistyakov.
Rights and permissions
About this article
Cite this article
Gal’pern, E.G., Stankevich, I.V. & Chistyakov, A.L. Modeling of the molecular and electronic structures of multiple-decker sandwich macromolecules with η5-π bonds on the basis of biscyclopentadienyl derivatives 60H10 of a C60 fullerene. Phys. Solid State 43, 989–992 (2001). https://doi.org/10.1134/1.1371389
Received:
Issue Date:
DOI: https://doi.org/10.1134/1.1371389