Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/2178
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dc.contributor.authorKaraca, Sıla-
dc.contributor.authorElmacı, Nuran-
dc.date.accessioned2016-10-06T13:44:05Z
dc.date.available2016-10-06T13:44:05Z
dc.date.issued2009-12
dc.identifier.citationKaraca, S., and Elmacı, N. (2009). A theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyes. Journal of Molecular Structure: THEOCHEM, 915(1-3), 149-159. doi:10.1016/j.theochem.2009.08.034en_US
dc.identifier.issn0166-1280
dc.identifier.issn0166-1280-
dc.identifier.urihttp://dx.doi.org/10.1016/j.theochem.2009.08.034
dc.identifier.urihttp://hdl.handle.net/11147/2178
dc.description.abstractThe effects of functional groups on the benzimidazole rings, length of the conjugated chain and alkyl groups bonded to the nitrogen atoms on the ground and excited state behaviors of the 1,1′,3,3′-tetraethyl-5,5′,6,6′-tetrachlorobenzimidazolocarbocyanine (TTBC or JC-1) have been analyzed via quantum chemical methods. DFT and TDDFT with B3LYP/6-31G(d,p) level of theory were used for the ground and excited state calculations, respectively. It has been found that TTBC has a very rigid geometry; no significant effect of functional groups has been predicted either as donor or acceptor on its optimum structure. However, the length of alkyl groups changes the structure of the molecule. It is possible to increase λmax of TTBC based carbocyanine dye with NH2, butyl/propyl and increasing polymethine chain length.en_US
dc.language.isoenen_US
dc.publisherElsevier Ltd.en_US
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCyanine dyeen_US
dc.subjectDFTen_US
dc.subjectJC-1en_US
dc.titleA theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyesen_US
dc.typeArticleen_US
dc.authoridTR9101en_US
dc.institutionauthorKaraca, Sıla-
dc.institutionauthorElmacı, Nuran-
dc.departmentİzmir Institute of Technology. Chemistryen_US
dc.identifier.volume915en_US
dc.identifier.issue1-3en_US
dc.identifier.startpage149en_US
dc.identifier.endpage159en_US
dc.identifier.wosWOS:000271968400022en_US
dc.identifier.scopus2-s2.0-70350130553en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1016/j.theochem.2009.08.034-
dc.relation.doi10.1016/j.theochem.2009.08.034en_US
dc.coverage.doi10.1016/j.theochem.2009.08.034en_US
dc.identifier.scopusqualityN/A-
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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