Electronic structures of organometallic complexes of f elements. LIII. Comparison of the experimental spectroscopic splitting factors of a magnetically diluted tetrahydrofuran adduct derived from tris(η 5-cyclopentadienyl)erbium with calculated values based on wavefunctions obtained from a parametric analysis of the absorption spectrum

Abstract

The absorption spectrum of (η 5-Cp) 3Er·MeTHF ( 1) has been measured at room and low temperatures. Fitting the experimental energy levels to those obtained by the diagonalization of the energy matrices obtained from a parametric Hamiltonian resulted in 47 crystal field assignments with an r.m.s. deviation of 27.6 cm −1. The averaged values of the spectroscopic splitting factors ∣ g ‖∣=8.07 and ∣ g ⊥∣=4.41 (extracted from the 2.6 K electron paramagnetic resonance spectrum of Cp 3La 0.945Er 0.055·THF ( 2)) could be reproduced in a satisfactory manner with the wavefunction of the CF ground state obtained from these calculations. Also the experimentally determined temperature dependence of μ 2 eff of the powdered complex 1 could be simulated by using the calculated wavefunctions and eigenvalues.