Please use this identifier to cite or link to this item: https://scholarhub.balamand.edu.lb/handle/uob/2281
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dc.contributor.authorEstephane, Janeen_US
dc.contributor.authorGroppo, Elenaen_US
dc.contributor.authorvitillo J, Men_US
dc.contributor.authorKervern, Gen_US
dc.contributor.authorDamin, Alessandroen_US
dc.contributor.authorGianolio, Diegoen_US
dc.contributor.authorLamberti, Carloen_US
dc.contributor.authorBordiga, Silviaen_US
dc.contributor.authorQuadrelli, Alessandra Elsjeen_US
dc.contributor.authorBasset, Jean Marieen_US
dc.contributor.authorEmsley, Len_US
dc.contributor.authorPintacuda, Gen_US
dc.contributor.authorZecchina, Adrianoen_US
dc.date.accessioned2020-12-23T09:10:04Z-
dc.date.available2020-12-23T09:10:04Z-
dc.date.issued2010-
dc.identifier.urihttps://scholarhub.balamand.edu.lb/handle/uob/2281-
dc.description.abstractParamagnetic solid-state NMR, extended X-ray absorption fine structure (EXAFS), and Raman spectroscopies, along with detailed quantum mechanical calculations performed with different density functional theory (DFT) functionals, are successfully applied to investigate the magnetic, structural, and vibrational properties of molecularly isolated chromocene (Cp2Cr, where Cp = C5H5) and of its Cp2Cr(CO) adduct. Paramagnetic solid-state NMR unequivocally demonstrates that a spin flip occurs by coming from the paramagnetic Cp2Cr (triplet state) to the diamagnetic Cp2Cr(CO) adduct (singlet state), thus clarifying the theoretical dilemma of the disagreement among different functionals in predicting the most stable spin state. EXAFS and Raman spectroscopies are able to experimentally discriminate between singlet and triplet states, because a different spin state corresponds to a different geometry of the molecule, and therefore to different vibrational features. The here reported multitechnique approach could have great relevance in establishing the occurrence of spin flip in the chemical reactivity of transition metal complexes in both homo- and heterogeneous catalysis.en_US
dc.format.extent7 p.en_US
dc.language.isoengen_US
dc.titleA multitechnique approach to spin-flips for Cp 2Cr(II) chemistry in confined stateen_US
dc.typeJournal Articleen_US
dc.identifier.doi10.1021/jp907986w-
dc.contributor.affiliationDepartment of Chemical Engineeringen_US
dc.description.volume114en_US
dc.description.issue10en_US
dc.description.startpage4451en_US
dc.description.endpage4458en_US
dc.date.catalogued2017-10-25-
dc.description.statusPublisheden_US
dc.identifier.OlibID174478-
dc.identifier.openURLhttps://pubs.acs.org/doi/10.1021/jp907986wen_US
dc.relation.ispartoftextJournal of physical chemistry Cen_US
dc.provenance.recordsourceOliben_US
Appears in Collections:Department of Chemical Engineering
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