Molecular CsF5 and CsF2+1. Issue 28 (3rd June 2015)

• Record Type: Journal Article
• Authors: Rogachev, Andrey Yu.; Miao, Mao‐sheng; Merino, Gabriel; Hoffmann, Roald
• Is Part Of: Angewandte Chemie international edition. Volume 54:Issue 28(2015)
• Page Start: 8275
• Page End: 8278
• Publication Date: 2015-06-03
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201500402
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p> <italic>D</italic> _{5<italic>h</italic>} 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.</p> </abstract>