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Structure and dynamics of iron pentacarbonyl

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dc.contributor.authorPortius, Peter
dc.contributor.authorBuehl, Michael
dc.contributor.authorGeorge, Michael
dc.contributor.authorGrevels, Friedrich-Wilhelm
dc.contributor.authorTurner, James
dc.date.accessioned2019-11-12T16:30:02Z
dc.date.available2019-11-12T16:30:02Z
dc.date.issued2019-11-11
dc.identifier261371461
dc.identifier9a9a4e92-52f7-444c-b736-fcf44df5f67a
dc.identifier85073873233
dc.identifier000496344400026
dc.identifier.citationPortius , P , Buehl , M , George , M , Grevels , F-W & Turner , J 2019 , ' Structure and dynamics of iron pentacarbonyl ' , Organometallics , vol. 38 , no. 21 , pp. 4288-4297 . https://doi.org/10.1021/acs.organomet.9b00559en
dc.identifier.issn0276-7333
dc.identifier.otherORCID: /0000-0002-1095-7143/work/64697409
dc.identifier.urihttps://hdl.handle.net/10023/18904
dc.descriptionThis work was supported by the European Union through a Marie Curie IntraEuropean Fellowship (PP, FP6-502440).en
dc.description.abstractThe dynamics of CO ligand scrambling in Fe(CO)5 has been investigated by linear infrared spectroscopy in supercritical xen-on solution. The activation barrier for the Berry pseudorotation in Fe(CO)5 was determined experimentally as Ea = 2.5(±0.4) kcal mol−1 by quantitative analysis of the temperature-dependent spectral line-shape. This compares well with the range of Ea / (kcal mol−1) = 2.0 to 2.3 calculated by various DFT methods, and a value of 1.6(±0.3) previously obtained from 2D-IR measurements by Harris et al. (Science, 2008, 319, 1820). The involvement of Fe(CO)5···Xe interactions in the ligand scrambling process was tested computationally at the BP86-D3/AE2 level and found to be negligible.
dc.format.extent10
dc.format.extent2646144
dc.language.isoeng
dc.relation.ispartofOrganometallicsen
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subject.lccQDen
dc.titleStructure and dynamics of iron pentacarbonylen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1021/acs.organomet.9b00559
dc.description.statusPeer revieweden


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