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A theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyes

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Date
2009-12
Author
Karaca, Sıla
Elmacı, Nuran
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Abstract
The 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.
URI
http://dx.doi.org/10.1016/j.theochem.2009.08.034
http://hdl.handle.net/11147/2178
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  • Chemistry / Kimya [275]
  • Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection [3276]
  • WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection [2953]


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