Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5105
Title: A computational study on the excited state properties of a cationic cyanine dye: TTBC
Authors: Karaca, Sıla
Elmacı, Nuran
Keywords: Cyanine dye
DFT
Excited state
JC-1
TTBC
Publisher: Elsevier Ltd.
Source: Karaca, 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.2010.12.016
Abstract: The 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.
URI: https://doi.org/10.1016/j.comptc.2010.12.016
http://hdl.handle.net/11147/5105
ISSN: 2210-271X
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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