Structure, stability, reactivity and bonding in noble gas compounds

Area of Science:

• Inorganic Chemistry
• Theoretical Chemistry
• Computational Chemistry

Background:

• Noble gases (Ngs) exhibit minimal reactivity due to their stable electron configurations.
• Forming Ng compounds typically requires extreme conditions like high pressure and temperature.

Purpose of the Study:

• To theoretically predict novel noble gas (Ng) complexes.
• To explore the synthesis of Ng complexes under near-ambient conditions.
• To elucidate the bonding mechanisms in various Ng complex types.

Main Methods:

• Utilizing advanced theoretical tools: Natural Bond Orbital (NBO) analysis.
• Employing Energy Decomposition Analysis (EDA).
• Conducting electron density analyses.

Main Results:

• Identified distinct bonding scenarios in Ng complexes: non-insertion and insertion types.
• Non-insertion complexes show donor-acceptor interactions dependent on atom polarizability, potentially forming covalent bonds with heavier Ngs.
• Insertion complexes primarily involve covalent bonding with electrostatic interactions, or rarely, dual covalent bonds.

Conclusions:

• Theoretical predictions offer pathways to synthesize Ng complexes under milder conditions.
• Understanding bonding mechanisms is key to expanding the chemistry of noble gases.
• Host-guest systems provide avenues for exploring Ng-Ng bonds, even for helium, under pressure.