Planar tetracoordinate beryllium compounds with a partially covalent Be-Ng bond

Area of Science:

• Computational chemistry
• Quantum chemistry
• Inorganic chemistry

Background:

• Hypercoordinated compounds are of interest due to their unusual bonding.
• Noble gas compounds have expanded the scope of known chemical species.

Purpose of the Study:

• To analyze the thermodynamic and kinetic stability of BeH3Ng+ compounds.
• To investigate the nature of the chemical bond in these hypercoordinated systems.

Main Methods:

• High-level computational calculations.
• Thermochemical analysis.
• Born-Oppenheimer molecular dynamics simulations.
• Interacting quantum atoms (IQA) method.
• Electron density topology.
• Hirshfeld population analysis.
• Mayer's bond order.
• Natural energy decomposition analysis (NEDA).

Main Results:

• Compounds with heavier noble gases (Ar-Rn) are thermodynamically stable at room temperature.
• Stability decreases down the periodic table due to weakening Be-H2 interaction.
• The Be-Ng bond strengthens down the periodic table.
• Born-Oppenheimer molecular dynamics simulations show a tendency to dissociate the Be-H2 bond.
• Analysis indicates a partially covalent character for the Be-Ng bond, with covalent contributions ranging from 25-30%.

Conclusions:

• The BeH3Ng+ systems exhibit varying stability depending on the noble gas.
• The Be-Ng bond possesses a partially covalent character.
• Computational methods provide insights into the complex bonding in hypercoordinated noble gas compounds.