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The Bifurcated σ-Hole···σ-Hole Stacking Interactions.

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  • 1College of Chemistry and Chemical Engineering, and Henan Key Laboratory of Function-Oriented Porous Materials, Luoyang Normal University, Luoyang 471934, China.

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|February 25, 2022
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Summary

Bifurcated σ-hole···σ-hole stacking interactions in organosulfur molecules were studied. These interactions are crucial for organic electronics, with electrostatic forces playing a larger role than previously thought.

Keywords:
Cambridge structural databasebifurcated σ-hole···σ-hole stacking interactionorganosulfur moleculesquantum chemical calculation

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Organic Chemistry

Background:

  • Organosulfur molecules are vital for organic optical and electronic materials.
  • Understanding intermolecular interactions, such as σ-hole bonds, is key to designing new materials.

Purpose of the Study:

  • To investigate bifurcated σ-hole···σ-hole stacking interactions in organosulfur molecules.
  • To analyze the energetic contributions (electrostatic vs. dispersion) to these interactions.
  • To evaluate computational methods for studying these interactions.

Main Methods:

  • Cambridge Structural Database (CSD) search.
  • Quantum chemical calculations.
  • Spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS(O)MPn).

Main Results:

  • Bifurcated interactions are weaker than the sum of two monofurcated interactions due to geometric constraints.
  • Electrostatic contributions increase, while dispersion contributions decrease in bifurcated interactions compared to linear ones.
  • SCS(O)MPn accurately and efficiently studies these interactions.

Conclusions:

  • Bifurcated σ-hole···σ-hole interactions have distinct energetic properties compared to linear interactions.
  • These findings offer valuable insights for designing novel organosulfur-based optical and electronic materials.
  • Low-cost SCS(O)MPn is a reliable method for studying such noncovalent interactions.