کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417157 | 1506908 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the ground and excited state behaviors of TTBC related carbocyanine dyes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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 1,1â²,3,3â²-tetraethyl-5,5â²,6,6â²-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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 149-159
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 149-159
نویسندگان
Sıla Karaca, Nuran Elmacı,