| Numéro |
J. Phys. IV France
Volume 7, Numéro C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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| Page(s) | C2-653 - C2-654 | |
| DOI | https://doi.org/10.1051/jp4/1997134 | |
J. Phys. IV France 7 (1997) C2-653-C2-654
DOI: 10.1051/jp4/1997134
Molecular Structures and Electronic Structures of Transition-Metal Mixed-Sandwich Complexes, [CpFe(II)(PhX)](+1) and Ferrocene
J. Yasui1, H. Maeda2, S. Emura3, M. Imahashi1, K. Shoki1, K. Shiomi1, T. Kodama1 and N. Fukushima41 TOYOBO Research Institute, Katata 2-2, Ohtsu, Shiga 520-02, Japan
2 Faculty of Science, Okayama University, Okayama 700, Japan
3 ISIR Osaka University, Mihogaoka 8-1, Ibaraki, Osaka 567, Japan
4 CRAY RESEARCH JAPAN LTD. Chiyoda-ku, Tokyo 102, Japan
Abstract
The local structures of the transition-metal mixed-sandwich complexes, [CpFe(Il)(PhX)](+1), (Cp =η5-
cyclopentadienyl ; PhX =η6-benzene and its derivatives), have been studied by EXAFS and density-functional theory (DFT).
Fe K-edge EXAFS spectra were measured at 10K and analysed by a two-shell model, and DFT calculations were made to predict
more detailed molecular structures. Both methods give the Fe-C distance of ferrocene in good agreement with electron
diffraction in gas phase. For the mixed-sandwich complexes, EXAFS and DFT provide similar structures that the Fe-C
distance in the Ph-pyramid is slightly longer than that in the Cp-pyramid for all the derivatives except the
[CpFe(C6(CH3)6)](+) complex. It is found by DFT that the Fe-C(X) distance in the PhX-pyramid changes depending on
whether the substituent X is an electron donnor or an electron acceptor. We discuss the dependence from the valence MO's
and the Mulliken population analysis.
© EDP Sciences 1997