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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 12
BKCSDE 28(12)
December 20, 2007 

 
Title
Microwave-assisted Solvent-free Synthesis of Some Dimethine Cyanine Dyes, Spectral Properties and TD-DFT/PCM Calculations
Author
Xiang-Han Zhang, Lan-Ying Wang*, Gao-Hong Zhai, Zhen-Yi Wen, Zu-Xun Zhang
Keywords
Dimethine cyanine dye, Microwave irradiation, UV-Vis spectrum, TD-DFT/PCM
Abstract
A series of dimethine cyanine dyes were synthesized in a fast, efficient and high yield by the condensation of quaternary salts with 1H-indole-3-carbaldehyde in the presence of piperidine under solvent-free microwave irradiation. The products were identified by 1H NMR, IR, UV-Vis spectra and elemental analysis. The absorption and fluorescence properties of these dyes were investigated both experimentally and theoretically. Calculations performed at a combination of time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) reproduced the π-π* type absorption bands of the dyes. Regression analysis was used for studying theoretical results of the absorption maxima in different solvents. Compared with experimental counterparts, estimated overall uncertainties in the absorption maxima were about ±2%.
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