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Article Dans Une Revue European Journal of Inorganic Chemistry Année : 2010

Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation - Size Really Matters

Hélène Bolvin

Résumé

Ligand field states were calculated in the CrX63- series with X = F, Cl, Br, and I from first principles, and the ligand field parameter, Δ, was deduced. The decrease in Δ follows the spectrochemical series; π effects are usually invoked to justify this trend. It is shown that while the covalence increases, the π effect decreases and that the key role in the decrease in Δ is played by the increase in bond length in the halide series.

Dates et versions

hal-00868503 , version 1 (01-10-2013)

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Citer

Hélène Bolvin. Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation - Size Really Matters. European Journal of Inorganic Chemistry, 2010, 2010 (15), pp.2221-2223. ⟨10.1002/ejic.201000049⟩. ⟨hal-00868503⟩
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