Zur Elektronenstruktur von metallorganischen Komplexen der f-elemente |
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Authors: | H -D Amberger R D Fischer B Kanellakopulos |
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Institution: | 1. Institut für Anorganische Chemie der Universit?t Erlangen-Nürnberg, Bundesrepublik Deutschland 2. Institut für Hei?e Chemie, Kernforschungszentrum Karlsruhe, Bundesrepublik Deutschland
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Abstract: | The temperature dependence of the magnetic susceptibility of Uranocene ((C8H8)2U(IV)) between 1.25 and 298 K has been measured for the first time and the results correlated with a systematic study of the crystal field splitting. Independent estimates of the three crystal field parameters B 2 0 , B 4 0 and B 6 0 were obtained by adopting the purely electrostatic approach, the angularoverlap-model and the MHW-MO-method. Subsequently the crystal field splitting pattern was calculated by a simultaneous diagonalisation of the complete f 2-matrix. Assuming rigorous D 8h-crystal field symmetry, a crystal field splitting pattern involving a singlet ground state and a low lying first excited doublet state (ΔE=17cm?1, ¦ΔJ2¦ = 1) gives the best agreement with both the MO-results and the experimental findings. The experimental l/χ-vs-T-curve is reproduced to a good approximation by a calculation employing the optimal parameter set: B 2 0 = ?5610, B 4 0 = ?1426,B 6 0 = ?730cm?1. A crystal field of slightly lowered symmetry having a significantly split doublet ground state and hence positive B 2 0 -values cannot be completely ruled out. |
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