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Cesium's Off-the-Map Valence Orbital
Angewandte Chemie International Edition ( IF 16.6 ) Pub Date : 2017-07-18 06:55:38 , DOI: 10.1002/anie.201704118
Maarten G. Goesten 1, 2 , Martin Rahm 2 , F. Matthias Bickelhaupt 3, 4 , Emiel J. M. Hensen 1
Affiliation  

The Td-symmetric [CsO4]+ 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 XeO4: 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.

中文翻译:

铯的离线价轨道

以Cs为9的氧化态为特征的T d-对称[CsO 4 ] +离子被计算为最小。Cs使用外核5s和5p轨道结合氧原子。Cs 6s价态轨道太高,无法参与键合,仅对里德伯格能级起作用。从分子轨道的角度看,这种键合方案让人联想到XeO 4:一个电子八位字节,用于结合带负电的配体,并且在中心原子上没有低位的受体轨道。从这个意义上讲,Cs +类似于高价Xe。
更新日期:2017-07-19
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