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σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study.

Mahmoud A A Ibrahim1, Ebtisam M Z Telb1

  • 1Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.

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This study reveals lone-pair (lp) hole interactions in sp3-hybridized chalcogen molecules. These interactions, distinct from σ-hole interactions, are influenced by Lewis basicity and stabilized by electrostatic and dispersion forces.

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Area of Science:

  • * Computational chemistry
  • * Quantum mechanics
  • * Molecular interactions

Background:

  • * Non-covalent interactions are crucial in molecular recognition and materials science.
  • * σ-holes are regions of positive electrostatic potential on atoms involved in covalent bonds.
  • * Lone-pair (lp) holes, analogous to σ-holes, represent potential interaction sites.

Purpose of the Study:

  • * To investigate the existence and characteristics of lone-pair (lp) hole interactions in sp3-hybridized chalcogen-containing molecules.
  • * To compare lp hole interactions with established σ-hole interactions.
  • * To elucidate the factors influencing the strength and nature of these interactions.

Main Methods:

  • * Employed various quantum mechanical calculations: molecular electrostatic potential (MEP), maximum positive electrostatic potential (Vs,max), point of charge (PoC).
  • * Utilized symmetry-adapted perturbation theory (SAPT) and quantum theory of atoms in molecule (QTAIM).
  • * Applied reduced density gradient-noncovalent interaction (RDG-NCI) analysis.

Main Results:

  • * Vs,max calculations are unreliable for precise σ-hole and lp hole localization.
  • * Maximum positive electrostatic potential for σ-holes and lp holes were located at specific angles and planes.
  • * Lewis basicity significantly impacts the strength of both σ-hole and lp hole interactions.
  • * Molecules preferentially interact via σ-holes over lp holes with Lewis bases.
  • * σ-hole interactions are stabilized by electrostatic forces, while lp hole interactions are stabilized by dispersion forces.

Conclusions:

  • * Lone-pair (lp) hole interactions are a novel type of non-covalent interaction in sp3-hybridized chalcogen molecules.
  • * The study provides a detailed characterization and comparison of lp hole and σ-hole interactions.
  • * Understanding these interactions is vital for predicting molecular behavior and designing new materials.