Electron interactions in the (η2-C60)Pd[P(Ph2)C5H4]2Fe complex |
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| Authors: | L. G. Bulusheva A. V. Okotrub V. V. Bashilov V. I. Sokolov |
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| Affiliation: | (1) A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrent’eva, 630090 Novosibirsk, Russian Federation;(2) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991 Moscow, Russian Federation |
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| Abstract: | The electronic structure of the (η2-C60)Pd[P(Ph2)C5H4]2Fe complex was calculated by the “hybrid” B3LYP method. Comparison of the experimental X-ray emission C-Kα spectrum and theoretical spectrum of the compound demonstrated that the electron interactions between the C60 core, palladium atom, and organometallic fragment are described correctly in the framework of the quantum chemical method used. The electronic structure of the organometallic fullerene complex can be presented as a set of blocks of orbitals corresponding to different types of chemical bond. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2640–2644, December, 2005. |
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| Keywords: | fullerene C60 metal complexes electronic structure quantum chemical calculations B3LYP method X-ray emission spectra |
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