Abstract
Shapeness of the coordination polyhedra is quantified by a procedure that moves arbitrary Cartesian coordinates of the complex to the origin, rotates them, reorders them, and compares with the predefined model complex of exact symmetry by calculating the square Euclidian distance and/or R-factor as agreement factors. The generalized crystal-field theory has been enriched by considering a non-perfect match of the characters of the irreducible representations borne by the eigenvectors representing the crystal-field terms with those assigned to a perfect symmetry. The agreement of quasi-symmetry with the perfect one is quantified by an array of square Euclidian distances and/or R-factors. This procedure allows assignment of electronic d-d transitions in the case of non-perfect (quasi) symmetry.
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