Cesium's Off‐the‐Map Valence Orbital

The T(d)‐symmetric [CsO(4)](+) 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 orbita...

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Detalles Bibliográficos
Autores principales: Goesten, Maarten G., Rahm, Martin, Bickelhaupt, F. Matthias, Hensen, Emiel J. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5601296/
https://www.ncbi.nlm.nih.gov/pubmed/28643352
http://dx.doi.org/10.1002/anie.201704118
Descripción
Sumario:The T(d)‐symmetric [CsO(4)](+) 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(4): 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.

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