Electronic Structures of Organometallic Complexes of f Elements. 62 Parametric Analysis of the Crystal Field Splitting Pattern of Pseudo Trigonal Planar Nd(η5‐C5Me4H)3

Abstract

Abstract The absorption spectrum of pseudo (Ψ) trigonal planar Nd(η5‐C5Me4H)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 38 assignments, a reduced r.m.s. deviation of 30.7 cm−1 was achieved. On the basis of the CF parameters used, the global CF strength experienced by the Nd3+ central ion is estimated. The obtained Slater parameter F2 and the spin‐orbit coupling parameter ξ4f allow the insertion of compound 1 into truncated nephelauxetic and relativistic nephelauxetic series. Besides, the experimentally based non‐relativistic molecular orbital scheme (in the f range) of complex 1 is set up and compared with the results of an SW‐Xα calculation on the fictive trigonal planar model complex NdCp3.