Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals

R Bruce King

doi:10.3390/molecules25143113

Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals

Molecules. 2020 Jul 8;25(14):3113. doi: 10.3390/molecules25143113.

Author

R Bruce King¹

Affiliation

¹ Department of Chemistry, University of Georgia, Athens, GA 30602, USA.

Abstract

The combination of atomic orbitals to form hybrid orbitals of special symmetries can be related to the individual orbital polynomials. Using this approach, 8-orbital cubic hybridization can be shown to be sp³d³f requiring an f orbital, and 12-orbital hexagonal prismatic hybridization can be shown to be sp³d⁵f²g requiring a g orbital. The twists to convert a cube to a square antiprism and a hexagonal prism to a hexagonal antiprism eliminate the need for the highest nodality orbitals in the resulting hybrids. A trigonal twist of an O_h octahedron into a D₃_h trigonal prism can involve a gradual change of the pair of d orbitals in the corresponding sp³d² hybrids. A similar trigonal twist of an O_h cuboctahedron into a D₃_h anticuboctahedron can likewise involve a gradual change in the three f orbitals in the corresponding sp³d⁵f³ hybrids.

Keywords: atomic orbitals; coordination polyhedra; f-block elements; hybridization.

MeSH terms

Models, Chemical*
Models, Molecular*