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dc.contributorWichita State University. Department of Chemistryen_US
dc.contributor.authorCruz, Arvin John Filoteoen_US
dc.contributor.authorSiam, Khamisen_US
dc.contributor.authorRillema, D. Paulen_US
dc.date.accessioned2012-02-06T17:16:41Z
dc.date.available2012-02-06T17:16:41Z
dc.date.issued2011-02-17en_US
dc.identifier21244068en_US
dc.identifier9890903en_US
dc.identifier.citationThe journal of physical chemistry. A. 2011 Feb 17; 115(6): 1108-16.en_US
dc.identifier.issn1520-5215en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp106293sen_US
dc.identifier.urihttp://hdl.handle.net/10057/4339
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractDensity functional theory and time-dependent density functional theory calculations provide pictures of the molecular orbitals involved in the ground and excited states of two cyano derivatives of 8′-apo-β-caroten-8′-al synthesized via an acid−base-catalyzed Knoevenagel condensation reaction. Population analysis shows that the symmetry-allowed transition, S0 (1Ag) → S2 (1Bu) based on the C2h symmetry is a HOMO (highest occupied molecular orbital) to LUMO (lowest unoccupied molecular orbital) π → π* transition with electron densities located mostly on the polyene chain. Calculated and actual steady-state absorption spectra show similar features with low-energy peak maxima between 550 and 600 nm.en_US
dc.format.extent1108-16en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesThe journal of physical chemistry. Aen_US
dc.relation.ispartofseriesJ Phys Chem Aen_US
dc.sourceNLMen_US
dc.subjectResearch Support, Non-U.S. Gov'ten_US
dc.subjectResearch Support, U.S. Gov't, Non-P.H.S.en_US
dc.subject.meshAbsorptionen_US
dc.subject.meshCarotenoids/chemical synthesisen_US
dc.subject.meshCrystallography, X-Rayen_US
dc.subject.meshElectron Transporten_US
dc.subject.meshElectronicsen_US
dc.subject.meshEnergy Transferen_US
dc.subject.meshModels, Molecularen_US
dc.subject.meshPyridines/chemistryen_US
dc.subject.meshQuantum Theoryen_US
dc.subject.meshSpectroscopy, Near-Infrareden_US
dc.subject.meshbeta Carotene/analogs & derivativesen_US
dc.subject.meshCarotenoids/chemistryen_US
dc.subject.meshbeta Carotene/chemical synthesisen_US
dc.subject.meshbeta Carotene/chemistryen_US
dc.titleDicyano and pyridine derivatives of ß-carotene: synthesis and vibronic, electronic, and photophysical propertiesen_US
dc.typeArticleen_US
dc.coverage.spacialUnited Statesen_US
dc.description.versionPeer reviewed
dc.rights.holderCopyright © 2011 American Chemical Societyen_US


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