Experimental and theoretical studies of the infrared spectra and bonding properties of NgBeCO₃ and a comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe).
Experimental and theoretical studies of the infrared spectra and bonding properties of NgBeCO₃ and a comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe).
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DOI：
10.1021/jp509006u
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发表时间：
2015-03
期刊：
影响因子：
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通讯作者：
Qingnan Zhang;Mohua Chen;Mingfei Zhou;D. Andrada;G. Frenking
中科院分区：
文献类型：
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作者：
Qingnan Zhang;Mohua Chen;Mingfei Zhou;D. Andrada;G. Frenking
通过激光蒸发铍原子与 O2 + CO/Ne 共沉积，在低温氖基体中制备了新型氖配合物 NeBeCO3。掺杂较重的稀有气体原子氩、氪和氙产生相关的加合物 NgBeCO3 (Ng = Ar、Kr、Xe)。稀有气体复合物已通过红外光谱鉴定。使用从头计算方法和密度泛函理论对 NgBeCO3 和 NgBeO（Ng = He、Ne、Ar、Kr、Xe）进行的量子化学计算表明，Ng-BeCO3 键比 Ng-BeO 键稍长且稍弱。 Ng-Be 键的能量分解分析表明，吸引相互作用主要来自 Ng → BeCO3 和 Ng → BeO σ 贡献。
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.