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dc.creatorRabanal-León, Walter A
dc.creatorMartínez-Ariza, Guillermo
dc.creatorRoberts, Sue A
dc.creatorHulme, Christopher
dc.creatorArratia-Pérez, Ramiro
dc.date.accessioned2021-08-23T22:49:51Z
dc.date.available2021-08-23T22:49:51Z
dc.date.issued2015
dc.identifier.urihttp://hdl.handle.net/10533/250489
dc.description.abstractRelativistic DFT calculations suggest that two organo-cesium complexes studied herein afford large HOMO-LUMO gaps of around 2.4 eV with the PBE xc-functional, which accounts for their stability. Energy decomposition studies suggest these two complexes are largely ionic with about 20% covalency. However, when the Cs+ ions are substituted by the isoelectronic La3+ and Th4+, their predicted ionicity decreases significantly. The significant increase in covalence indicates that employing Ugi reaction cascades that afford tetramic acid-based organo-cesium complexes may be extended to La3+ and Th4+ organometallics. (C) 2015 Elsevier B.V. All rights reserved.
dc.language.isoeng
dc.relation.urihttps://doi.org/10.1016/j.cplett.2015.10.048
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.titleComputational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution
dc.typeArticulo
dc.description.conicytinstrumentRegular 2015
dc.identifier.folio1150629
dc.description.conicytprogramFONDECYT
dc.relation.contesthandle/10533/111557
dc.rights.driverinfo:eu-repo/semantics/article
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.title.journalCHEMICAL PHYSICS LETTERS
dc.relation.instrumenthandle/10533/111541
dc.relation.programhandle/10533/108045
dc.description.shortconicytprogramFONDECYT
dc.type.openaireinfo:eu-repo/semantics/publishedVersion


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