The electron localization function in closo boron clusters.

Burkhardt A., Wedig U., von Schnering H. G., Savin A.

Max-Planck-Inst. Festkoerperforsch., Stuttgart , Germany

The structure and the electron d. in the closo-B clusters B4X4 (X = H, Cl, Br, I), B6X62- (X = H, Cl, Br, I) and B12H122- were detd. by pseudopotential Hartree-Fock calcns. The electron localization function (ELF) was used to interpret the bonding characteristics. The regions of high ELF values in all cases have the form of the dual polyhedron of the B cage. They show perfectly the 3-center 2-electron bonds. The comparison between Hartree-Fock and extended Hueckel calcns. point out that semiempirical calcns. can also be a good basis for ELF interpretations.

Zeitschrift fur Anorganische und Allgemeine Chemie, 619 437-41, 1993.

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