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

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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… Click to show full 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 Oh octahedron into a D3h trigonal prism can involve a gradual change of the pair of d orbitals in the corresponding sp3d2 hybrids. A similar trigonal twist of an Oh cuboctahedron into a D3h anticuboctahedron can likewise involve a gradual change in the three f orbitals in the corresponding sp3d5f3 hybrids.

Keywords: hybridization coordination; atomic orbital; orbital hybridization; systematics; hybridization; systematics atomic

Journal Title: Molecules
Year Published: 2020

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