Abstract
The molecular and electronic structure of hypothetical complexes of unsubstituted fullerene C60 withI h symmetry and its cyclopentadienyl type derivatives were simulated by the MNDO/PM3 method taking the C60(XC[) n molecules (n=1, 2, 10, 12; X=Si, Ge, Sn) and η5-C60H5XCp (X=Ge, Sn), respectively, as example. The complexes 12η5-πC60(XCp)12 and η5-πC60XCp withI h andC 5v symmetry, respectively, were found to be the most stable compounds. The energies of the X−C60 bonds in these complexes are close to those of X−Cp bonds in bis(cyclopentadienyl) complexes XCp2 and are substantially higher than the energies of similar bonds in complexes of unsubstituted fullerene η1-πC60(XCp)− and η5-πC60(XCp)+. Geometric parameters and spin densities in radicals C60XCp and biradicals C60(XCp)2 and C60H10 were calculated.
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V. I. Sokolov and I. V. Stankevich,Usp. Khim., 1993,62, 455 [Russ. Chem. Rev., 1993,62, 419 (Engl. Transl.)].
D. Bakowies and W. Thiel,J. Am. Chem. Soc., 1991,113, 3704.
E. Clementi, G. Conongiu, D. Bahattacharya, B. Feuston, D. Frye, A. Preiskorn, A. Rizzo, and W. Hue,Chem. Rev., 1991,91, 679.
Y. C. Fann, D. Singh, and S. A. Jansen,J. Phys. Chem., 1992,96, 5817.
E. G. Gal'pern, N. P. Gambaryan, I. V. Stankevich, and A. L. Chistyakov,Izv. Akad. Nauk, Ser. Khim., 1994, 598 [Russ. Chem. Bull., 1994,43, 547 (Engl. Transl.)].
A. L. Chistyakov, I. V. Stankevich, and N. P. Gambaryan,izv. Akad. Nauk, Ser. Khim., 1995, 885 [Russ. Chem. Bull., 1995,44, 828 (Engl. Transl.)].
A. L. Chistyakov and I. V. Stankevich,Izv. Akad. Nauk, Ser. Khim., 1996, 2422 [Russ. Chem. Bull., 1996,45, 2294 (Engl. Transl.)].
A. L. Chistyakov and I. V. Stankevich,Int. Symp. CACR-96. Abstrs., Moscow, 1996, 47, P19.
E. Kaufmann, K. Raghavachari, and A. E. Reed,Organometallics, 1988,7, 1597.
M. Sawamura, H. Iikura, and E. Nakamura,J. Am. Chem. Soc., 1996,118, 12850.
A. L. Chistyakov and I. V. Stankevich,Izv. Akad. Nauk, Ser. Khim., 1997, 1935 [Russ. Chem. Bull., 1997,46, 1832 (Engl. Transl.)].
G. E. Vainer, I. V. Stankevich, and A. L. Chistyakov,Izv. Akad. Nauk, Ser. Khim., 1997, 1268 [Russ. Chem. Bull., 1997,46, 1211 (Engl. Transl.)].
A. L. Chistyakov and I. V. Stankevich,Inorg. Chim. Acta, 1998,280, 219.
A. L. Chistyakov and I. V. Stankevich,Fullerene Sci. Technol., 1998, in press.
I. V. Stankevich and A. L. Chistyakov,Izv. Akad. Nauk, Ser. Khim., 1998, 880 [Russ. Chem. Bull., 1998,47, 851 (Engl. Transl.)].
J. Kohanoff, W. Andreoni, and M. Parrinello,Chem. Phys. Lett., 1992,198, 472.
U. Zimmermann, A. Burkhardt, N. Malinowski, U. Naher, and T. P. Martin,J. Chem. Phys., 1994,101, 2244.
T. Aree and S. Hannongbua,J. Phys. Chem., A, 1997,101, 5551.
D. Östling and A. Rosen,Chem. Phys. Lett., 1996,256, 109.
C. Glidewell,J. Organomet. Chem., 1985,286, 289.
P. Jutzi,Adv. Organomet. Chem., 1986,26, 217.
P. Jutzi, U. Holtmann, D. Kanne, C. Krüger, R. Blom, R. Gleiter, and I. Hyla-Kryspin,Chem. Ber., 1989,122, 1629.
T. J. Lee and J. E. Rice,J. Am. Chem. Soc., 1989,111, 2011.
S. G. Baxter, A. H. Cowley, J. G. Lasch, M. Lattman, W. P. Sharum, and C. A. Stewart,J. Am. Chem. Soc., 1982,104, 4064.
P. Jutzi, D. Kanne, and C. Krüger,Angew. Chem., Int. Ed. Engl., 1986, 164.
J. J. P. Stewart,J. Comp. Chem., 1989,10, 209.
J. J. P. Stewart,J. Comp. Chem., 1991,12, 320.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery,J. Comp. Chem., 1993,14, 1347.
K. Hedberg, L. Hedberg, D. S. Bethune, C. A. Brown, H. C. Dorn, R. D. Johnson, and M. de Vries,Science, 1991,254, 410.
N. Matsuzawa, D. A. Dixon, and P. J. Crusic,J. Phys. Chem., 1992,96, 8317.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2155–2165, November, 1998.
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Chistyakov, A.L., Stankevich, I.V. Simulation of molecular and electronic structure of η5-π-complexes of fullereneI h -C 60 with half-sandwich XCp species (X=Si, Ge, Sn). Russ Chem Bull 47, 2087–2097 (1998). https://doi.org/10.1007/BF02494260
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DOI: https://doi.org/10.1007/BF02494260