Zur Elektronenstruktur hochsymmetrischer Verbindungen der f‐Elemente. 40. Parametrische Analyse des Kristallfeld‐Aufspaltungsmusters von Tris(hydrotris(1‐pyrazolyl)borato)neodym(III)

Abstract

AbstractElectronic 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) (NdTp3) 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 Nd3+ 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.