Zur Elektronenstruktur metallorganischer Komplexe der f‐Elemente. 63 Parametrische Analyse des Kristallfeld‐Aufspaltungsmusters von pseudo trigonal‐planarem Er(η5‐C5H4tBu)3

Abstract

AbstractElectronic Structures of Organometallic Compounds of f Elements. 63 Parametric Analysis of the Crystal Field Splitting Pattern of Pseudo Trigonal Planar Er(η5‐C5H4tBu)3The absorption spectrum of presumably pseudo trigonal planar Er(η5‐C5H4tBu)3 (1) has been measured at room and low temperatures. From the spectra obtained, a truncated crystal field (CF) splitting pattern could be derived, and simulated by fitting the parameters of a phenomenological Hamiltonian. For 34 assignments, a reduced r.m.s. deviation of 24.8 cm−1 was achieved. On the basis of the CF parameters used, the global CF strength experienced by the Er3+ central ion is estimated, and the experimentally based non‐relativistic molecular orbital scheme (in the f range) is set up and compared with the result of an SW‐Xα calculation on the fictive trigonal planar model complex Dy(η5‐C5H5)3.