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Yet another perspective on hole interactions.

Naziha Tarannam1, Rahul Shukla1, Sebastian Kozuch1

  • 1Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 841051, Israel. kozuch@bgu.ac.il.

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Summary
This summary is machine-generated.

This study redefines hole interactions, such as halogen and hydrogen bonds, by their molecular orbital origins. Understanding these origins clarifies their diverse bonding patterns and corrects common misinterpretations in various chemical systems.

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Area of Science:

  • Chemical bonding theories
  • Computational chemistry
  • Molecular orbital theory

Background:

  • Hole interactions (e.g., halogen, chalcogen, hydrogen bonds) are named by key atoms and geometry.
  • Their origin lies in Lewis acid creation via covalent bonds, forming electrostatic depletion and virtual antibonding orbitals for Lewis base interactions.

Purpose of the Study:

  • To propose a molecular orbital-based definition for hole interactions.
  • To explore the diversity of hole bonding patterns through this new perspective.
  • To address and clarify common misinterpretations associated with these interactions.

Main Methods:

  • Analysis of molecular orbital origins of hole interactions.
  • Examination of diverse chemical systems, including triel bonds, metal complexes, and convergent σ-holes.
  • Identification and discussion of misinterpretations in the context of hole interactions.

Main Results:

  • A unified perspective on hole interactions is established through their molecular orbital genesis.
  • Various examples illustrate the richness and complexity of these non-covalent interactions.
  • Specific cases of misinterpretations are highlighted and explained.

Conclusions:

  • Defining hole interactions via molecular orbital origins provides a more comprehensive understanding.
  • This approach facilitates a deeper exploration of bonding patterns and resolves ambiguities.
  • The study offers a framework for re-evaluating existing and novel hole interaction systems.