Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente: L. Experimentelle Erfassung und Simulation der Elektronenstruktur des ersten metallorganischen π-Komplexes eines Lanthanids der zweiten Halbserie: (η5-Cp)3Er·CNC6H11

The absorption spectrum of (η5-Cp)3Er·CNC6H11 (1) has been measured at room and low temperatures. From the spectra obtained, a truncated crystal field (CF) splitting pattern is derived, and simulated by fitting the parameters of an empirical Hamiltonian. For 46 assignments, a reduced r.m.s. deviation of 31 cm−1 is achieved. On the basis of the wavefunction of the CF ground state obtained from these calculations, the 2.5 K EPR spectrum of magnetically diluted 1 could be explained. Making use of the calculated wavefunctions and eigenvalues the experimentally determined temperature dependence of μ2eff of powdered 1 could be reproduced by adopting an orbital reduction factor k=0.985.