Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5105
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dc.contributor.authorKaraca, Sıla-
dc.contributor.authorElmacı, Nuran-
dc.date.accessioned2017-03-20T13:29:22Z-
dc.date.available2017-03-20T13:29:22Z-
dc.date.issued2011-03-
dc.identifier.citationKaraca, S., and Elmacı, N. (2011). A computational study on the excited state properties of a cationic cyanine dye: TTBC. Computational and Theoretical Chemistry, 964(1-3),160-168. doi:10.1016/j.comptc.2010.12.016en_US
dc.identifier.issn2210-271X-
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2010.12.016-
dc.identifier.urihttp://hdl.handle.net/11147/5105-
dc.description.abstractThe ground and excited state behaviors of a biologically important mitochondria selective dye, 5,5',6,6'-tetrachloro-1,1',3,3'-tetraethyl-benzimidazolo carbocyanine (TTBC), were investigated in order to give useful information related to the enhancement of its electronic and optical properties. DFT and TDDFT levels of theory with different functionals and basis sets were used. The results obtained by using PBEPBE/6-31+G(d,p)/C-PCM are in good agreement with the experiments. The potential energy surface sections of TTBC were explored and the geometry optimized in the first excited state, S 1, to analyze the fluorescence spectrum of the dye. There are two distinct minima on the S 1 surface, one located near the ground state geometry and an energetically favorable twisted geometry, having a charge transfer character. The observation of similar ground and excited state dipoles as well as solvent-independent fluorescence and absorption wavelengths reveals that there is no competition between the two minima; the emission is dominantly coming from the more planar configuration.en_US
dc.language.isoenen_US
dc.publisherElsevier Ltd.en_US
dc.relation.ispartofComputational and Theoretical Chemistryen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCyanine dyeen_US
dc.subjectDFTen_US
dc.subjectExcited stateen_US
dc.subjectJC-1en_US
dc.subjectTTBCen_US
dc.titleA computational study on the excited state properties of a cationic cyanine dye: TTBCen_US
dc.typeArticleen_US
dc.authoridTR9101en_US
dc.institutionauthorKaraca, Sıla-
dc.institutionauthorElmacı, Nuran-
dc.departmentİzmir Institute of Technology. Chemistryen_US
dc.identifier.volume964en_US
dc.identifier.issue1-3en_US
dc.identifier.startpage160en_US
dc.identifier.endpage168en_US
dc.identifier.wosWOS:000288916400024en_US
dc.identifier.scopus2-s2.0-84855301587en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1016/j.comptc.2010.12.016-
dc.relation.doi10.1016/j.comptc.2010.12.016en_US
dc.coverage.doi10.1016/j.comptc.2010.12.016en_US
dc.identifier.wosqualityQ3-
dc.identifier.scopusqualityQ3-
item.grantfulltextopen-
item.openairetypeArticle-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.fulltextWith Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
crisitem.author.dept04.01. Department of Chemistry-
Appears in Collections:Chemistry / Kimya
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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