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Aerogen Bonding Interaction: A New Supramolecular Force?

Antonio Bauzá1, Antonio Frontera2

  • 1Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares (Spain).

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Summary
This summary is machine-generated.

We discovered a new type of noncovalent interaction called aerogen bonding, involving noble gases. This interaction, similar to hydrogen bonds, is crucial for understanding xenon chemistry.

Keywords:
ab initio calculationsaerogensnoncovalent interactionssupramolecular chemistryxenon

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Area of Science:

  • Inorganic Chemistry
  • Crystallography
  • Computational Chemistry

Background:

  • Noncovalent interactions are fundamental in chemistry and biology.
  • Noble gases (Group 18 elements) were traditionally considered inert.
  • Previous research focused on other σ-hole interactions, leaving aerogen bonding unexplored.

Purpose of the Study:

  • To report the discovery of a novel noncovalent interaction termed 'aerogen bonding'.
  • To demonstrate the existence and characteristics of σ-hole regions in noble gas compounds.
  • To provide experimental and computational evidence for aerogen bonding.

Main Methods:

  • High-level ab initio calculations to model electronic structure and electrostatic potentials.
  • Analysis of crystal structures from the Cambridge Structural Database (CSD).
  • Comparison of aerogen bond energetics with other noncovalent interactions.

Main Results:

  • Evidence for a positive electrostatic potential (σ-hole) on noble gas atoms in specific chemical environments.
  • Demonstration of favorable noncovalent interactions between noble gas atoms and negative sites (Lewis bases, anions).
  • Validation of computational findings through analysis of existing crystal structures.

Conclusions:

  • Aerogen bonding represents a new class of σ-hole-based interactions.
  • These interactions are energetically comparable to hydrogen bonds.
  • Aerogen bonding is expected to play a significant role in the chemistry of noble gases, particularly xenon.