Strong Be-Be bonds in double-aromatic bridged Be₂(μ-SO) molecules

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Quantum Chemistry

Background:

• Beryllium dimers are challenging to stabilize due to their high reactivity.
• Sulfur monoxide (SO) is a reactive molecule often studied in high-temperature or matrix-isolation conditions.

Purpose of the Study:

• To computationally investigate the formation and stability of a bridged Be2(μ-SO) molecule.
• To characterize the electronic structure and bonding interactions within the Be2(μ-SO) system.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model the molecule.
• Natural Bond Orbital (NBO) analysis was used to determine ionic character.
• Energy Decomposition Analysis (EDA) and Adaptive Natural Density Partitioning (AdNDP) were utilized to analyze bonding.

Main Results:

• A thermodynamically stable bridged Be2(μ-SO) molecule was identified.
• The Be2 moiety acts as an electron donor to the SO fragment, exhibiting significant ionic character (Be2+ and SO−).
• Strong polarization and exchange interactions stabilize the molecule, which possesses a double-aromatic character.

Conclusions:

• The Be2(μ-SO) molecule is predicted to be stable and experimentally detectable.
• The unique electronic structure, characterized by electron donation and aromaticity, makes this a novel inorganic species.