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π-Hole aerogen bonding interactions.

Antonio Bauzá1, Antonio Frontera

  • 1Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain. toni.frontera@uib.es.

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This summary is machine-generated.

This study reveals π-hole aerogen bonding in Xenon(IV) compounds using advanced calculations and crystal structure analysis. These interactions are common in solid-state Xenon(IV) materials.

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Solid-State Chemistry

Background:

  • Aerogen bonding is a non-covalent interaction involving a pnictogen atom acting as an electrophile.
  • Xenon compounds, particularly Xenon(IV) species, are known for their unique chemical properties and potential for novel interactions.

Purpose of the Study:

  • To investigate and demonstrate the existence of π-hole aerogen bonding interactions in Xenon(IV) compounds.
  • To rationalize the interaction capabilities of Xenon(IV) fluoride (XeF4) and Xenon(IV) methoxide (Xe(OMe)4) with electron-rich molecules.

Main Methods:

  • High-level ab initio calculations, specifically RI-MP2/aug-cc-pVTZ.
  • Analysis of multiple crystal structures from crystallographic databases.
  • Computational tools including molecular electrostatic potential (MESP) surfaces, energetic and geometric analyses, Atoms in Molecules (AIM), and Natural Bond Orbital (NBO) analyses.

Main Results:

  • Demonstrated the existence of π-hole aerogen bonding interactions involving the xenon atom in Xenon(IV) compounds.
  • Provided evidence from solid-state architectures of X-ray structures supporting these π-hole interactions.
  • Rationalized the interaction of XeF4 and Xe(OMe)4 with electron-rich molecules through computational analyses.

Conclusions:

  • π-hole aerogen bonding interactions are confirmed to exist in Xenon(IV) compounds.
  • These interactions are prevalent in the solid-state structures of Xenon(IV) compounds.
  • The findings enhance the understanding of non-covalent interactions involving noble gases.