Exploring Noble Gas Binding Ability of Compounds with Planar Hexacoordinate Carbons

Area of Science:

• Computational Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Planar hexacoordinate compounds (phCs) are a class of molecules with unique electronic properties.
• Noble gases are generally unreactive, making their chemical bonding a significant area of research.

Purpose of the Study:

• To explore the potential of phCs to form stable complexes with noble gases.
• To investigate the structural, energetic, and electronic characteristics of these novel compounds.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to obtain minimum energy structures.
• Thermochemical analysis was performed to assess compound stability.
• Quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) theory, and natural energy decomposition analysis (NEDA) were used to analyze interactions.

Main Results:

• 270 new phC-noble gas compounds were computationally synthesized and confirmed.
• Most compounds are stable at low temperatures; some heavy noble gas compounds are stable at room temperature.
• Interactions are predominantly non-covalent, with significant charge transfer from noble gases to electron-deficient phC regions.

Conclusions:

• PhCs offer a promising platform for noble gas complexation.
• The stability of these compounds suggests potential applications in gas storage or sensing.
• Understanding the bonding nature provides insights into stabilizing reactive species.