Quasi-Atomic Bonding Analysis of Xe-Containing Compounds

Area of Science:

• Inorganic Chemistry
• Theoretical Chemistry
• Computational Chemistry

Background:

• Understanding bonding in rare-gas compounds is crucial for novel molecular design.
• Xenon (Xe) compounds present unique bonding challenges due to its large atomic size and valence electron configuration.

Purpose of the Study:

• To investigate the nature of chemical bonds in rare-gas-containing molecules: HXeCCH, HXeCCXeH, and HXeOXeH.
• To elucidate the role of covalent and electrostatic interactions in xenon bonding.

Main Methods:

• Quasi-atomic orbital (QUAO) analysis was employed to study bonding origins.
• Density matrix transformations provided qualitative and quantitative bonding data.
• Analysis of bond orders, kinetic bond orders, and charge transfer was performed.

Main Results:

• Significant covalent bonding was observed for Xe-C, Xe-O, and Xe-H bonds.
• A covalent three-center four-electron bond (H-Xe-Y) was identified.
• Charge shifts from Xe to Y (C, O) and H were substantial.
• Electrostatic interactions were found to be insignificant in Xe-Y and Xe-H bonding.

Conclusions:

• The bonding in HXeCCH, HXeCCXeH, and HXeOXeH is predominantly covalent.
• Xenon utilizes its pσ-type orbital for bonding with both Y (C, O) and H atoms.
• QUAO analysis provides valuable insights into the electronic structure and bonding of rare-gas compounds.