Localized-orbital locator (LOL) profiles of chemical bonding
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Abstract
We examine a recently introduced descriptor of chemical bonding, the localized-orbital locator (LOL), which is based on the kinetic-energy density (τ). Examples are presented for prototypical chemical bonds, such as single, double, and triple bonds, for bonding in transition metal complexes, for three-center two-electron bonds, as well as for hypervalent molecules. The topology of LOL is analyzed in terms of (3,–3) attractors (Γ). The influence of core electrons for chemical bonding is investigated, and a LOL-VSEPR (valence shell electron pair repulstion) relationship is established. Further, we compare LOL to the related electron localization function (ELF).Key words: chemical bonding, kinetic-energy density, localized-electron locator, VSEPR theory.
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The record
- Venue
- Canadian Journal of Chemistry
- Topic
- Crystallography and molecular interactions
- Field
- Chemistry
- Canadian institutions
- —
- Funders
- —
- Keywords
- Hypervalent moleculeChemical bondChemistryThree-center two-electron bondElectron pairCore electronChemical physicsElectron localization functionMoleculeElectron densityValence electronElectronDensity functional theoryKinetic energyComputational chemistryAtomic orbitalCovalent bondMolecular physicsMolecular orbitalValence bond theoryPhysicsPhysical chemistryQuantum mechanicsOrganic chemistry
- Has abstract in OpenAlex
- yes