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

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

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 ass...

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Veröffentlicht in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2006-09, Vol.632 (12-13), p.1953-1955
Hauptverfasser: Reddmann, Hauke, Karbowiak, Mirosław, Amberger, Hanns-Dieter, Drożdżyński, Janusz
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Sprache:eng
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Crystal field analysis
Cyclopentadienyl ligand
Neodymium
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container_end_page 1955
container_issue 12-13
container_start_page 1953
container_title Zeitschrift für anorganische und allgemeine Chemie (1950)
container_volume 632
creator Reddmann, Hauke
Karbowiak, Mirosław
Amberger, Hanns-Dieter
Drożdżyński, Janusz
description 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.
doi_str_mv 10.1002/zaac.200600146
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subjects Crystal field analysis
Cyclopentadienyl ligand
Neodymium
title 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
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