Experimental and Theoretical Studies of the Infrared Spectra and Bonding Properties of NgBeCO₃ and a Comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe)

Abstract

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 <i>ab initio</i> 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