铯的离域价层轨道。
Cesium's Off-the-Map Valence Orbital.
机构信息
Inorganic Materials Chemistry, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands.
Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, 259 East Ave, Ithaca, NY, 14850, USA.
出版信息
Angew Chem Int Ed Engl. 2017 Aug 7;56(33):9772-9776. doi: 10.1002/anie.201704118. Epub 2017 Jul 18.
The T -symmetric [CsO ] ion, featuring Cs in an oxidation state of 9, is computed to be a minimum. Cs uses outer core 5s and 5p orbitals to bind the oxygen atoms. The valence Cs 6s orbital lies too high to be involved in bonding, and contributes to Rydberg levels only. From a molecular orbital perspective, the bonding scheme is reminiscent of XeO : an octet of electrons to bind electronegative ligands, and no low-lying acceptor orbitals on the central atom. In this sense, Cs resembles hypervalent Xe.
T 对称的 [CsO ] 离子，其中 Cs 的氧化态为 9，被计算为一个最低点。Cs 利用外层的 5s 和 5p 轨道来结合氧原子。价层的 Cs 6s 轨道太高而无法参与成键，仅贡献于里德堡能级。从分子轨道的角度来看，成键方案类似于 XeO：用一个八电子层来结合电负性配体，而中心原子上没有低能级的受主轨道。在这个意义上，Cs 类似于高氙价的 Xe。
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