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- Title
Molecular CsF<sub>5</sub> and CsF<sub>2</sub><sup>+</sup>.
- Authors
Rogachev, Andrey Yu.; Mao-sheng Miao; Merino, Gabriel; Hoffmann, Roald
- 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+ 2F2, 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.
- Subjects
CESIUM compounds; MOLECULAR orbitals; MOLECULAR structure; CHEMICAL structure; ISOMERS; EXOTHERMIC reactions
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 28, p8393
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201500402