Cesium’s off-the-map valence orbital

M.G. Goesten, M. Rahm, F.M. Bickelhaupt, E.J.M. Hensen

Research output: Contribution to journalArticleAcademicpeer-review

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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.
Original languageEnglish
Pages (from-to)9772-9776
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number33
Publication statusPublished - 2017


  • bond theory
  • core electron reactivity
  • inorganic chemistry
  • oxidation
  • valence


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