Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines
А. В. Афонин, Valentin A. Semenov, Alexander V. Vashchenko
Abstract
The parameters of the (3,-3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.
Topics & Concepts
Lone pairHeteroatomComputational chemistryChemistryTopology (electrical circuits)Point (geometry)Electron densityMolecular orbitalPhysicsCrystallographyMathematicsMolecular physicsElectronStatistical physicsCombinatoricsMoleculeQuantum mechanicsGeometryOrganic chemistryRing (chemistry)Advanced Chemical Physics StudiesOrganic Chemistry Cycloaddition ReactionsInorganic Fluorides and Related Compounds