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

Research paper by Qingnan Q Zhang, Mohua M Chen, Mingfei M Zhou, Diego M DM Andrada, Gernot G Frenking

Indexed on: 17 Oct '14Published on: 17 Oct '14Published in: Journal of Physical Chemistry A



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 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.