Ligand field splitting in homoleptic tetrahedral d10 transition metal complexes. Spectrochemical series

Publication date: Available online 17 March 2018 Source:Computational and Theoretical Chemistry Author(s): Shati G. Patra, Dipankar Datta The ligand field splitting Δt in a number of homoleptic tetrahedral complexes of Cu(I) and Ni(0) are determined from electronic structure calculations by DFT at the BP86/6-31+G(d,p) and BP86/LanL2DZ levels. Some ligands are monodentate (e.g. CO, NH3, Cl- etc.) and some are bidentate (e.g. ethylenediamine, 2,2′-bipyridine etc.). The Δt values obtained with the two basis sets for a given metal ion are comparable except for the phosphines. They correlate linearly with Shimura’s d Co parameters which are considered to be most effective for constructing a spectrochemical series. Earlier it was believed that the d Co parameters are applicable only to the octahedral complexes of cobalt(III). It is further shown that the d Co parameters bear a linear relationship with Chatt’s ligand constants PL. Implications are discussed. Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research
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