Published in
Wiley, European Journal of Inorganic Chemistry, 15(2010), p. 2221-2223, 2010
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Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation - Size Really Matters
Journal article published in 2010 by
Hélène Bolvin 
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Abstract
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.