Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/2178
Title: A theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyes
Authors: Karaca, Sıla
Elmacı, Nuran
Keywords: Cyanine dye
DFT
JC-1
Issue Date: Dec-2009
Publisher: Elsevier Ltd.
Source: Karaca, 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.2009.08.034
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
ISSN: 0166-1280
0166-1280
Appears in Collections:Chemistry / Kimya
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Files in This Item:
File Description SizeFormat 
2178.pdfMakale2.48 MBAdobe PDFThumbnail
View/Open
Show full item record

CORE Recommender

SCOPUSTM   
Citations

9
checked on Dec 3, 2022

WEB OF SCIENCETM
Citations

10
checked on Dec 3, 2022

Page view(s)

146
checked on Nov 28, 2022

Download(s)

128
checked on Nov 28, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.