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Zur Elektronenstruktur metallorganischer Komplexe der f‐Elemente. 63 Parametrische Analyse des Kristallfeld‐Aufspaltungsmusters von pseudo trigonal‐planarem Er(η 5 ‐C 5 H 4 tBu) 3
Author(s) -
Jank Stefan,
Reddmann Hauke,
Apostolidis Christos,
Walter Olaf,
Amberger HannsDieter
Publication year - 2006
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200600123
Subject(s) - trigonal crystal system , planar , hamiltonian (control theory) , chemistry , spectral line , crystallography , ion , molecular orbital , crystal (programming language) , atomic physics , crystal structure , physics , molecule , mathematics , quantum mechanics , mathematical optimization , computer graphics (images) , organic chemistry , computer science , programming language
Electronic Structures of Organometallic Compounds of f Elements. 63 Parametric Analysis of the Crystal Field Splitting Pattern of Pseudo Trigonal Planar Er(η 5 ‐C 5 H 4 tBu) 3 The absorption spectrum of presumably pseudo trigonal planar Er(η 5 ‐C 5 H 4 tBu) 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 Er 3+ 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(η 5 ‐C 5 H 5 ) 3 .