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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)
journal contribution
posted on 2015-03-19, 00:00 authored by Qingnan Zhang, Mohua Chen, Mingfei Zhou, Diego M. Andrada, Gernot FrenkingThe 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.
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