Hitting the Bull's Eye: Stable HeBeOH⁺ Complex.

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Noble Gas Chemistry

Background:

• Heavier noble gases (Ng) exhibit increasing reactivity from Argon (Ar) to Radon (Rn).
• Helium (He) and Neon (Ne) are challenging to study due to their small size and high ionization potential, typically requiring extreme conditions like very low temperatures or high pressures for complex formation.

Purpose of the Study:

• To investigate the possibility of binding helium and neon with protonated beryllium oxide (BeOH+) under ambient conditions.
• To determine the nature of bonding and energy trends in noble gas-BeOH+ complexes.

Main Methods:

• Computational chemistry methods were employed to model the interactions between noble gases and BeOH+.
• Analysis of binding energies and orbital interactions (e.g., σ-donation, π-donation, π-back donation) was performed.

Main Results:

• Protonated BeOH+ spontaneously binds He and Ne at room temperature, obviating the need for extreme experimental conditions.
• The noble gas-BeOH+ bond strength increases gradually from He to Rn.
• Attractive energy is primarily due to orbital interactions, including σ-donation from Ng to BeOH+ and weaker π-donations, with He utilizing vacant 2p orbitals for π-electron acceptance.

Conclusions:

• The study demonstrates that He and Ne can form stable complexes with BeOH+ under ambient conditions.
• The findings challenge the necessity of extreme environments for isolating He and Ne complexes.
• Orbital interactions, particularly π-back donations, play a crucial role in noble gas bonding, though their influence on energetic trends between He and Ne requires further investigation.