Year 2005, Month 12 (Section Full Articles, Page 2730)
Electron interactions in the (η2-C60)Pd[P(Ph2)C5H4]2Fe complex
L. G. Bulusheva (a), A. V. Okotrub (a), V. V. Bashilov (b), and V. I. Sokolov (b)
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 frame-work 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.
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