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Does single-electron chalcogen bond exist? Some theoretical insights.

Mehdi D Esrafili1, Fariba Mohammadian-Sabet

  • 1Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran, esrafili@maragheh.ac.ir.

Journal of Molecular Modeling
|March 4, 2015
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Summary

Researchers explored single-electron chalcogen bonds in molecular complexes. These weak interactions, involving sulfur and selenium, are primarily driven by electrostatic forces, with contributions from polarization and dispersion.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Interactions

Background:

  • Understanding non-covalent interactions is crucial in chemistry.
  • Chalcogen bonds, a type of non-covalent interaction, involve electron-deficient regions on chalcogen atoms.
  • The role of σ-hole interactions in these bonds requires further investigation.

Purpose of the Study:

  • To investigate the σ-hole interaction in XHY···CH3 and XHY···CH2CH3 complexes.
  • To analyze the geometric, energetic, and electronic features of these interactions.
  • To characterize the nature of the "single-electron chalcogen bond interaction".

Main Methods:

  • Ab initio calculations were performed.
  • Coupled Cluster Singles Doubles with Perturbation Theory (CCSD(T)) level of theory was employed.
  • Augmented correlation-consistent polarized valence triple zeta (aug-cc-pVTZ) basis set was utilized.
  • Energy Decomposition Analysis (EDA) was conducted.

Main Results:

  • The "single-electron chalcogen bond interaction" was identified and analyzed.
  • Interaction energies ranged from -1.7 kcal mol⁻¹ (BrHS···CH3) to -6.0 kcal mol⁻¹ (FHSe···CH2CH3).
  • Electrostatic interactions were found to be the dominant attractive force, particularly for selenium complexes.
  • Polarization and dispersion forces also contributed significantly to the interaction energy.

Conclusions:

  • The study provides a detailed characterization of single-electron chalcogen bond interactions.
  • These interactions are confirmed to be weak, with electrostatic forces playing a primary role.
  • The findings contribute to a deeper understanding of non-covalent interactions involving chalcogens.