Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
1Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa.
Abstract:
Structural and density functional theory calculated data of three octahedral hexaaquametal(II) ions containing different metals (Cr, Ni or Cu) are presented to illustrate different geometries these octahedral hexaaquametal(II) ions can have. The density functional theory optimized geometries exhibit either a regular octahedral geometry, an octahedral elongated or an octahedral compressed geometry. Experimental structures exhibit octahedral or distorted octahedral geometries, the latter includes octahedral elongated, octahedral compressed and orthorhombic distorted geometries.
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