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dc.contributor.authorRogachev, Andrey Yu.
dc.contributor.authorMiao, Mao-sheng
dc.contributor.authorMerino, Gabriel
dc.contributor.authorHoffmann, Roald
dc.date.accessioned2016-02-25T13:42:48Z
dc.date.available2016-02-25T13:42:48Z
dc.date.issued2015
dc.identifier.citationRogachev, A. Y., Miao, M., Merino, G., & Hoffmann, R. (2015). Molecular CsF5and CsF2+. Angewandte Chemie International Edition, 54(28), 8275–8278. doi:10.1002/anie.201500402
dc.identifier.issn1521-3773
dc.identifier.issn1433-7851
dc.identifier.doi10.1002/anie.201500402
dc.identifier.urihttp://hdl.handle.net/10754/598871
dc.description.abstractD5h 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.
dc.description.sponsorshipWe are grateful to the National Science Foundation for its support of this work through Research Grant CHE-0910623 to Cornell University. A.Yu.R also greatly acknowledges support from the Illinois Institute of Technology (IIT) through startup funding. M.S.M. thanks for support through the MRSEC program (NSF-DMR1121053) and the ConvEne-IGERT Program (NSF-DGE 0801627). The Moshinsky Foundation supports the work in Merida. Our calculations were carried out at the computational facilities of KAUST (King Abdullah University of Science and Technology) Supercomputing Laboratory and IIT. Some earlier test calculations were performed on NSF-funded XSEDE resources (TG-DMR130005). We thank L. Andrews, S. Riedel, and a reviewer for their criticism of the original version of this work, and H. Rzepa for discussion.
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/10.1002/anie.201500402
dc.subjectbreaking into cores
dc.subjectcesium
dc.subjectfluorides
dc.subjectpolyfluoride anions
dc.subjectquantum chemistry
dc.titleMolecular CsF5 and CsF2+
dc.typeArticle
dc.identifier.journalAngewandte Chemie
dc.identifier.wosutWOS:000357209000047
dc.contributor.institutionDept. of Biological and Chemical Sciences, Illinois Institute of Technology, United States
dc.contributor.institutionDepartment of Chemistry and Biochemistry, California State University, Northridge, United States
dc.contributor.institutionBeijing Computational Science Research Center, China
dc.contributor.institutionDepartamento de Física Aplicada, Centro de Investigaciõn y de Estudios Avanzados, Unidad Mérida, Mexico
dc.contributor.institutionDepartment of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, NY, 14853-1301, United States
dc.identifier.volume54
dc.identifier.issue28
dc.identifier.pages8275-8278
dc.identifier.eid2-s2.0-84933500104
kaust.acknowledged.supportUnitcomputational facilities
kaust.acknowledged.supportUnitKAUST (King Abdullah University of Science and Technology) Supercomputing Laboratory
dc.date.published-online2015-06-03
dc.date.published-print2015-07-06


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