Theoretical simulations of UV-Vis and UP spectra for conjugated systems

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buir.advisorSalzner, Ulrike
dc.contributor.authorAlkan, Fahri
dc.date.accessioned2016-01-08T18:11:36Z
dc.date.available2016-01-08T18:11:36Z
dc.date.issued2009
dc.descriptionAnkara : The Department of Chemistry and the Institute of Engineering and Sciences of Bilkent University., 2009.en_US
dc.descriptionThesis (Master's) -- Bilkent University, 2009.en_US
dc.descriptionIncludes bibliographical references leaves 65-73.en_US
dc.description.abstractDue to their unique electro-optical properties, there has been a great deal of scientific interest in electronic structure of conjugated systems. In order to reveal the complete map of their electronic structure, several experimental investigations are done using UV-Vis and ultraviolet photoelectron spectroscopy (UPS). The experimental findings are usually interpreted by the results of quantum chemical calculations. In this study, we present the theoretical simulations of UV-Vis and UP spectra of conjugated systems by using density functional theory (DFT). In UV-Vis simulations, we investigated the excited states of oligothiophene anions and cations and almost identical UV spectra were obtained for these systems. This similarity in excitation energies are explained by the resemblance in energy levels and nature of excited states in anions and cations. In UPS simulations, the energy levels of conjugated systems were calculated by using ∆SCF/TDDFT and DFT orbital eigenvalues. It is shown that there is a good agreement between ∆SCF/TDDFT and experiment, especially for the investigated oligomers. In contrast, DFT orbital energies are considerably lower than the experiment. However, spacing of energy levels is consistent with both experiment and ∆SCF/TDDFT.en_US
dc.description.provenanceMade available in DSpace on 2016-01-08T18:11:36Z (GMT). No. of bitstreams: 1 0003936.pdf: 1041098 bytes, checksum: 25eb26d85a154a88fd269f3ba97bb4a4 (MD5)en
dc.description.statementofresponsibilityAlkan, Fahrien_US
dc.format.extentxii, 73 leaves, illustrationsen_US
dc.identifier.itemidB120067
dc.identifier.urihttp://hdl.handle.net/11693/14967
dc.language.isoEnglishen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectConjugated systemsen_US
dc.subjectDensity functional theory (DFT)en_US
dc.subjectUV-Vis spectroscopy Ultraviolet photoelectron spectroscopy (UPS)en_US
dc.subjectthiopheneen_US
dc.subjectpyrrole furanen_US
dc.subject.lccQD381.9.E38 A44 2009en_US
dc.subject.lcshPolymers--Electric properties.en_US
dc.subject.lcshPolymers--Optical properties.en_US
dc.subject.lcshConjugated polymers.en_US
dc.subject.lcshPhotoelectron spectroscopy.en_US
dc.titleTheoretical simulations of UV-Vis and UP spectra for conjugated systemsen_US
dc.typeThesisen_US
thesis.degree.disciplineChemistry
thesis.degree.grantorBilkent University
thesis.degree.levelMaster's
thesis.degree.nameMS (Master of Science)

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