Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/3916
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dc.contributor.advisorElmacı Irmak, Nuranen
dc.contributor.authorKaraca, Sıla-
dc.date.accessioned2014-07-22T13:52:40Z-
dc.date.available2014-07-22T13:52:40Z-
dc.date.issued2008en
dc.identifier.urihttp://hdl.handle.net/11147/3916-
dc.descriptionThesis (Master)--İzmir Institute of Technology, Chemistry, İzmir, 2008en
dc.descriptionIncludes bibliographical references (leaves: 62-67)en
dc.descriptionText in English; Abstract: Turkish and Englishen
dc.descriptionxv, 67 leavesen
dc.description.abstractThe 5,5.,6,6.-tetrachloro-1,1.,3,3.-tetraethyl-benzimidazolo carbocyanine (TTBC) iodide, abbreviated CBIC2(3) or JC-1, is used for the molecular probe especially as measuring mitochondrial membrane potential and allows to visualize mitochondria, apoptosis or not.The behaviors of the TTBC at the ground and excited states have been investigated by using quantum chemical methods. DFT/6-31G** levels of theory calculations have been carried out for the optimization and the frequencies with B3LYP and PBEPBE functionals for the ground state structure. TDDFT/6-31G** and CIS/6-31G** methods have been used for the excited state properties. In addition to those, solvation calculations were performed with CPCM and IEFPCM.The effects of the functional groups, length of the conjugated chain, and alkyl groups on TTBC have been analyzed. There is no significant effect of functional groups either as donor or acceptor on the optimum structure. Only the alkyl groups change the planarity of the molecule. TTBC has a very rigid geometry. But it is possible to tune up max with NH2 and butyl/propyl and increasing polymethine chain length.To explain the shoulder on the fluorescence spectrum, the PES section was obtained. The fluorescence property of TTBC was compared with the experimental data. Although perpendicular structure is favorable in the first excited state, there is no significant difference in dipoles. The twisted charge transfer state is absent in this dye based on these calculations. The solvent effect on TTBC in different solvents was investigated. The solvation calculations show that, max values are independent of the polarity of the solvents as seen experimentally.en
dc.language.isoenen_US
dc.publisherIzmir Institute of Technologyen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject.lccTP918.C9 K181 2008en
dc.subject.lcshDyes and dyeing--Chemistryen
dc.subject.lcshCyaninesen
dc.titleThe study of ground state and excited state properties of cyanine dyes by using computational chemical methodsen_US
dc.typeMaster Thesisen_US
dc.institutionauthorKaraca, Sıla-
dc.departmentIzmir Institute of Technology. Chemistryen_US
dc.relation.publicationcategoryTezen_US
item.openairetypeMaster Thesis-
item.languageiso639-1en-
item.fulltextWith Fulltext-
item.grantfulltextopen-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
Appears in Collections:Master Degree / Yüksek Lisans Tezleri
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