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Electronic structure-based design rules for noble gas complexes.

Alejandro Vásquez-Espinal1, Rodrigo Báez-Grez2, Ricardo Pino-Rios3

  • 1Química y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat, Casilla 121, Iquique 1100000, Chile.

Dalton Transactions (Cambridge, England : 2003)
|October 16, 2025
PubMed
Summary
This summary is machine-generated.

Researchers developed a new electronic descriptor, Delta2, to predict the stability of noble gas compounds. Positive Delta2 values indicate stable compounds, offering a guide for future noble gas chemistry research.

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Noble gas compound formation challenges traditional chemical understanding.
  • Experimental and theoretical research actively explores noble gas reactivity.
  • Existing models for predicting noble gas compound stability are limited.

Purpose of the Study:

  • To establish a predictive criterion for the formation and thermodynamic stability of noble gas compounds.
  • To develop a simple electronic descriptor for assessing noble gas compound stability.
  • To guide future experimental discoveries in noble gas chemistry.

Main Methods:

  • Systematic computational study of 192 diatomic and polyatomic noble gas complexes.
  • Application of Koopmans' theorem to define the electronic descriptor, Delta2.
  • Calculation of dissociation free energies using CCSD(T)/def2-TZVP level of theory.

Main Results:

  • A strong correlation was found between the Delta2 descriptor and computed dissociation free energies.
  • Positive Delta2 values predict thermodynamic stability for noble gas compounds.
  • Moderately negative Delta2 values suggest potential metastability under specific conditions.
  • The descriptor successfully predicted the stability of the ArBO+ complex.

Conclusions:

  • The Delta2 descriptor provides a simple, quantitative rule for predicting noble gas compound stability.
  • The model is applicable to noble gas interactions with electron-deficient fragments.
  • This work lays a theoretical foundation for advancing noble gas chemistry.