Experimental and theoretical studies of the infrared spectra and bonding properties of NgBeCO₃ and a comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe)

The novel neon complex NeBeCO₃ has been prepared in a low-temperature neon matrix via codeposition of laser-evaporated beryllium atoms with O₂ + CO/Ne. Doping by the heavier noble gas atoms argon, krypton and xenon yielded the associated adducts NgBeCO₃ (Ng = Ar, Kr, Xe). The noble gas complexes have been identified via infrared spectroscopy. Quantum chemical calculations of NgBeCO₃ and NgBeO (Ng = He, Ne, Ar, Kr, Xe) using ab initio methods and density functional theory show that the Ng-BeCO₃ bonds are slightly longer and weaker than the Ng-BeO bonds. The energy decomposition analysis of the Ng-Be bonds suggests that the attractive interactions come mainly from the Ng → BeCO₃ and Ng → BeO σ donation.