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A novel strong interaction between xenon trioxide (XeO3) and 18-crown-6 was discovered, comparable to cation-π interactions. This finding reveals coexisting aerogen and hydrogen bonds, forming a complex heterodimer with dynamic properties.

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Area of Science:

  • Computational chemistry
  • Supramolecular chemistry
  • Noncovalent interactions

Background:

  • 18-crown-6 is a well-known host molecule for cations.
  • Xenon compounds, particularly oxides, exhibit unique chemical properties.
  • Understanding noncovalent interactions is crucial for host-guest chemistry.

Purpose of the Study:

  • To investigate the noncovalent interaction between xenon trioxide (XeO3) and 18-crown-6.
  • To characterize the binding strength and nature of the XeO3-18-crown-6 complex.
  • To explore the potential for similar interactions with other noble gas oxides.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Analysis included relaxed force constants and electrostatic potentials.
  • The independent gradient model was utilized for detailed interaction analysis.

Main Results:

  • An exceptionally strong binding force of 36.44 kcal mol⁻¹ was calculated between XeO3 and 18-crown-6.
  • The complex exhibits both strong aerogen bonds (Xe-O) and weak hydrogen bonds (C-H···O).
  • XeO3 demonstrates rapid rotational motion within the complex due to a low rotational barrier.

Conclusions:

  • A stable heterodimer complex is formed between XeO3 and 18-crown-6.
  • The interaction is characterized by a combination of strong aerogen and weak hydrogen bonding.
  • The study suggests potential for noble gas oxides in supramolecular chemistry and highlights dynamic complex behavior.