Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/154698
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCirera Fernández, Jordi-
dc.contributor.authorRuiz Sabín, Eliseo-
dc.date.accessioned2020-04-01T10:28:28Z-
dc.date.available2020-04-01T10:28:28Z-
dc.date.issued2018-01-15-
dc.identifier.issn0020-1669-
dc.identifier.urihttps://hdl.handle.net/2445/154698-
dc.description.abstractA computational study of the spin-crossover behavior in the family [(Cp-R)(2)Mn] (R = Me, Pr-i, Bu-t) is presented. Using the OPBE functional, the different electronic and steric effects over the metal's ligand field are studied, and trends in the spin-crossover-temperature (T-1/2) behavior are presented in terms of the cyclopentadienyl (Cp) ligand functionalization. Our calculations outlined a delicate balance between both electronic and steric effects. While an increase in the number of electron donating groups increases the spin-crossover temperature (T-1/2) to the point that the transition is suppressed and only the low-spin state is observed, steric effects play an opposite role, increasing the distance between the Cp rings, which in turns shifts T-1/2 to lower values, eventually stabilizing the high-spin state. Both effects can be rationalized by exploring the electronic structure of such systems in terms of the relevant d-based molecular orbitals.-
dc.format.extent8 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherAmerican Chemical Society-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.7b02592-
dc.relation.ispartofInorganic Chemistry, 2018, vol. 57, num. 2, p. 702-709-
dc.relation.urihttps://doi.org/10.1021/acs.inorgchem.7b02592-
dc.rights(c) American Chemical Society , 2018-
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)-
dc.subject.classificationFerro-
dc.subject.classificationLligands-
dc.subject.otherIron-
dc.subject.otherLigands-
dc.titleElectronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec679218-
dc.date.updated2020-04-01T10:28:29Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

Files in This Item:
File Description SizeFormat 
679218.pdf509.21 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.