ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Molecular orbital study of tetragonal distortions in hexahalo complexes. I. Nondegenerate states

R. Boča and P. Pelikán

Department of Inorganic Chemistry, Slovak Technical University, 812 37 Bratislava

Abstract:  Some problems of stereochemistry of nine first-row transition metal hexa­halo complexes in the A_1g electronic state are studied on the basis of quantum chemical calculations using the CNDO method. The optimum geometries and the interaction displacement coordinates represent characteristics of free octahedra, namely their degree of compression and their ability to undergo tetragonal distortions called here the plasticity. The opposite characteristic — the rigidity is raised side by side with the compression of the ideal octahedron in dependence on the increasing proton number of the central atom, its oxidation number, and the decreasing proton number of the halogene ligand.

Full paper in Portable Document Format: 361a35.pdf

Chemical Papers 36 (1) 35–44 (1982)