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Zur Elektronenstruktur hochsymmetrischer Verbindungen der f‐Elemente. 40. Parametrische Analyse des Kristallfeld‐Aufspaltungsmusters von Tris(hydrotris(1‐pyrazolyl)borato)neodym(III)
Author(s) -
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.200600056
Subject(s) - spectrochemical series , ligand field theory , chemistry , tris , molecular orbital , neodymium , absorption spectroscopy , hamiltonian (control theory) , ion , atomic physics , physics , crystallography , molecule , laser , mathematical optimization , quantum mechanics , optics , biochemistry , mathematics , organic chemistry
Abstract Electronic Structures of Highly Symmetrical Compounds of f Elements. 40. Parametric Analysis of the Crystal Field Splitting Pattern of Tris(hydrotris(1‐pyrazolyl)borato)neodymium(III) The absorption spectrum of tris(hydrotris(1‐pyrazolyl)borato)neodymium(III) (NdTp 3 ) was run at room and low temperatures. From the spectra obtained, a truncated crystal field (CF) splitting pattern could be derived, and simulated by fitting the free parameters of a phenomenological Hamiltonian achieving an r.m.s. deviation of 11.0 cm −1 for 48 assignments. The parameters used allow the estimation of the ligand field strength experienced by the Nd 3+ central ion, the insertion of the Tp ligand into empirical nephelauxetic and relativistic nephelauxetic series, and the set‐up of experimentally based nonrelativistic molecular orbital schemes in the f range.