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σ-Hole, lone-pair-hole, and π-hole site-based interactions in aerogen-comprising complexes: a comparative study.

Mahmoud A A Ibrahim1,2, Hassan A A Abuelliel1, Nayra A M Moussa1,3

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This study reveals that sigma-hole interactions are strongest in aerogen-based molecules like XeO3 and XeF2. External electric fields significantly influence these interactions, impacting their strength and correlation with molecular properties.

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Area of Science:

  • Computational Chemistry
  • Supramolecular Chemistry
  • Materials Science

Background:

  • Non-covalent interactions are crucial in molecular assembly and material properties.
  • Hole-site interactions (sigma, lp, pi) in electron-deficient regions are key interaction sites.
  • Aerogen-comprising molecules offer tunable electronic properties for studying these interactions.

Purpose of the Study:

  • To comparatively investigate sigma-, lp-, and pi-hole site-based interactions in aerogen-based molecules (ZO3, ZF2 where Z=Ar, Kr, Xe).
  • To elucidate the influence of external electric fields (EEF) on the strength of these interactions.
  • To explore the correlation between interaction strength, aerogen atomic size, and EEF magnitude.

Main Methods:

  • Utilized various ab initio computational methods to study interaction energies.
  • Employed oriented external electric fields (EEF) of varying magnitudes.
  • Analyzed interaction energies for ZO3/ZF2 complexes with NH3 and NCH.

Main Results:

  • Sigma-hole interactions exhibited the most significant preference, with negative interaction energies (e.g., -11.65 kcal mol-1 for XeO3⋯NH3).
  • Interaction strength for sigma- and lp-holes correlated directly with aerogen atomic size and EEF magnitude.
  • An irregular correlation was observed for pi-hole interactions, with Kr-complexes showing stronger interactions than Ar and Xe counterparts, except under strong positive EEF.

Conclusions:

  • Sigma-hole interactions are energetically favored in these aerogen systems.
  • External electric fields play a critical role in modulating the strength and behavior of hole-site interactions.
  • Findings provide a basis for future research in aerogen-based complexes for materials science and crystal engineering.