Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals
| Autor: | R. Bruce King |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Models
Molecular Hexagonal antiprism Cuboctahedron Orbital hybridisation Pharmaceutical Science ComputerApplications_COMPUTERSINOTHERSYSTEMS Article Analytical Chemistry Square antiprism lcsh:QD241-441 Polyhedron Atomic orbital lcsh:Organic chemistry TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY Drug Discovery f-block elements Physical and Theoretical Chemistry hybridization Computer Science::Databases coordination polyhedra Hexagonal prism Physics atomic orbitals Organic Chemistry Crystallography Models Chemical Octahedron Chemistry (miscellaneous) Molecular Medicine Astrophysics::Earth and Planetary Astrophysics |
| Zdroj: | Molecules Volume 25 Issue 14 Molecules, Vol 25, Iss 3113, p 3113 (2020) |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules25143113 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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