Hydrogen bonding with polonium.

Area of Science:

• Inorganic Chemistry
• Quantum Chemistry
• Biogeochemistry

Background:

• Hydrogen bonding (H-bonding) typically involves highly electronegative elements.
• H-bonding with heavier chalcogens like polonium (Po) and tellurium (Te) is largely unexplored due to their lower electronegativities.
• Understanding these interactions is crucial for advancing polonium chemistry and its applications.

Purpose of the Study:

• To investigate and provide the first evidence of X-H⋯Po/Te hydrogen bonds.
• To explore the energetic and electronic characteristics of these novel H-bonds.
• To understand the factors contributing to the formation of these counterintuitive interactions.

Main Methods:

• High-level quantum mechanical calculations were employed.
• Calculations included dispersion correction and relativistic effects.
• Dimethyl polonium (Me2Po) was used as a model H-bond donor.

Main Results:

• Evidence for the existence of X-H⋯Po hydrogen bonds was established for the first time.
• Hydrogen bond energies were found to be comparable to conventional H-bonds, reaching up to 30 kJ mol⁻¹.
• The formation of these bonds is attributed to polarizability, dispersion, and relativistic effects, rather than electronegativity.

Conclusions:

• The study demonstrates that hydrogen bonds with polonium are feasible despite its low electronegativity.
• These findings open new avenues for research in polonium chemistry.
• The results have potential implications for marine science and tracer applications of polonium in environmental carbon cycles.