Molecular CsF 5 and CsF 2 +

Andrey Yu. Rogachev, Mao-sheng Miao, Gabriel Merino, Roald Hoffmann

Research output: Contribution to journalArticlepeer-review

Abstract

D5h star-like CsF5, formally isoelectronic with known XeF5− ion, is computed to be a local minimum on the potential energy surface of CsF5, surrounded by reasonably large activation energies for its exothermic decomposition to CsF+2 F2, or to CsF3 (three isomeric forms)+F2, or for rearrangement to a significantly more stable isomer, a classical Cs+ complex of F5−. Similarly the CsF2+ ion is computed to be metastable in two isomeric forms. In the more symmetrical structures of these molecules there is definite involvement in bonding of the formally core 5p levels of Cs.
Original languageEnglish (US)
Pages (from-to)8393-8396
Number of pages4
JournalAngewandte Chemie
Volume127
Issue number28
DOIs
StatePublished - Jun 3 2015
Externally publishedYes

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