title: 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 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.
authors.affiliation: †Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China.
authors.forename: Qingnan
authors.initials: Q
authors.lastname: Zhang
authors.affiliation: †Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China.
authors.forename: Mohua
authors.initials: M
authors.lastname: Chen
authors.affiliation: †Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China.
authors.forename: Mingfei
authors.initials: M
authors.lastname: Zhou
authors.affiliation: ‡Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany.
authors.forename: Diego M
authors.initials: DM
authors.lastname: Andrada
authors.affiliation: ‡Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany.
authors.forename: Gernot
authors.initials: G
authors.lastname: Frenking