Noble Gas in a Ring.

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Noble gases (Ng), typically unreactive, are increasingly being incorporated into novel chemical structures.
• Previous research has explored noble gas compounds, but stable six-membered ring structures remain largely theoretical.
• Understanding the bonding and stability of noble gas compounds is crucial for expanding chemical frontiers.

Purpose of the Study:

• To design and computationally investigate novel six-membered ring molecules incorporating noble gas atoms (Krypton and Xenon).
• To assess the structural characteristics, stability, and potential synthesis pathways of these new noble gas compounds.
• To explore the nature of the polar covalent bonds formed between noble gas atoms and ring heteroatoms (Oxygen and Nitrogen).

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model molecular structures and energies.
• Correlated electronic structure calculations were utilized to provide accurate stability assessments.
• Analysis of unimolecular dissociation pathways and energy barriers was performed.

Main Results:

• The designed six-membered ring structures were found to be planar.
• Very short noble gas-Oxygen (Ng-O) and noble gas-Nitrogen (Ng-N) polar covalent bonds were identified.
• Significant energy barriers for unimolecular dissociation were calculated, exceeding 20 kcal/mol for Kr and 35 kcal/mol for Xe.

Conclusions:

• The computational results indicate that these novel noble gas molecules possess considerable stability.
• The findings suggest that these molecules and their derivatives could potentially be synthesized and experimentally observed.
• Cryogenic conditions are proposed as a suitable environment for the synthesis and observation of these unique noble gas compounds.