engleski

An algorithm for systematic determination of coordination polyhedra

Originally defined by Werner1 in 1893, and modified by Pfeiffer in 1927, the concept of coordination number is applied both in transition- metal (d-block) and inner-transition-metal (f- block) complexes. The modified definition of the coordination number allows two linked atoms to occupy a single coordination site. The coordination number is closely related to a number of physical and chemical properties like atomic radius and chemical reactivity, or molecular and electronic structure. The choice of the best coordination polyhedron in a given chemical structure is often complicated in view of the large number of distinct polyhedra even with a few as five, six or seven vertices. Higher coordination numbers arise dilemas offering even more distinct polyhedra, frequently distorted. Coordination polyhedra that usually appear in metal complexes are summarized and an algorithm for their determination from crystal data is suggested. We shall present the algorithm for structures with coordination number up to 7.

coordination numbers ; coordination polyhedra ; algorithm

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