σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study
Mahmoud A. A. Ibrahim, Ebtisam M. Z. Telb
Abstract
calculation was proved to be an unreliable method to determine the precise σ-hole and lp hole locations. (ii) The maximum positive electrostatic potential of the σ hole and lp hole was found to be at the F-Chal···PoC angle (θ) of 180° and at the centroid of XYlp plane, respectively. (iii) Lewis basicity has a significant effect on the strength of σ-hole and lp hole interactions. (iv) The studied molecules more favorably interact with Lewis bases via the σ hole compared to the lp hole, and (v) stabilization of the σ-hole and lp hole interactions stems from the electrostatic and dispersion forces, respectively.
Topics & Concepts
Lone pairChalcogenChemistryMoleculeElectrostaticsAtoms in moleculesElectrostatic interactionDensity functional theoryAb initioMolecular physicsComputational chemistryCrystallographyChemical physicsPhysical chemistryOrganic chemistryCrystallography and molecular interactionsAdvanced Chemical Physics StudiesNonlinear Optical Materials Research