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Electronegativity, Charge Transfer, Crystal Field Strength, and the Point Charge Model Revisited

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journal contribution
posted on 21.02.2013, 00:00 by Peter A. Tanner, Lixin Ning
Although the optical spectra of LnCl63– systems are complex, only two crystal field parameters, B40 and B60, are required to model the J-multiplet crystal field splittings in octahedral symmetry. It is found that these parameters exhibit R–5 and R–7 dependence, respectively, upon the ionic radius Ln3+(VI), but not upon the Ln–Cl distance. More generally, the crystal field strengths of LnX6 systems (X = Br, Cl, F, O) exhibit linear relationships with ligand electronegativity, charge transfer energy, and fractional ionic character of the Ln–X bond.