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dc.contributor.authorPecul, Magdalena
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2012-03-27T06:08:23Z
dc.date.available2012-03-27T06:08:23Z
dc.date.issued2011
dc.description.abstractThe circularly polarized luminescence (CPL) and electronic circular dichroism (CD) spectroscopic parameters corresponding to the n ← π* and n → π* transitions, respectively, have been calculated for selected β,γ-enones using density functional theory. For the smallest β,γ-enone, (1R,4R)-bicyclo[2.2.1]hept-5-en-2-one (norbornenone), coupled-cluster calculations have also been carried out. The excited-state potential energy surface for three of the five enones studied reveals two minima with different C[double bond, length as m-dash]OC[double bond, length as m-dash]C dihedral angles, and with rotatory strengths of opposite sign. The relative energies of the minima determine the sign of the CPL intensity, which may be the same or opposite as in the CD spectrum, in agreement with experimental data. The results obtained in this first computational study of CPL demonstrate its usefulness as an indicator of excited-state structures of chiral species.en
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP 13(2011) nr. 2 s. 643-650en
dc.identifier.cristinIDFRIDAID 831145
dc.identifier.doidoi: 10.1039/c0cp01149e
dc.identifier.issn1463-9076
dc.identifier.urihttps://hdl.handle.net/10037/4069
dc.identifier.urnURN:NBN:no-uit_munin_3789
dc.language.isoengen
dc.publisherRSC Publishingen
dc.rights.accessRightsopenAccess
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Organic chemistry: 441en
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Organisk kjemi: 441en
dc.titleThe optical activity of beta, gamma-enones in ground and excited states using circular dichroism and circularly polarized luminescenceen
dc.typeJournal articleen
dc.typeTidsskriftartikkelen
dc.typePeer revieweden


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