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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 3
BKCSDE 30(3)
March 20, 2009 

Study on Thermodynamics of Three Kinds of Benzindocarbocyanine Dyes in Aqueous Methanol Solution
Wei Huang, Lan Ying Wang*, Yi Le Fu, Ji Quan Liu, You Ni Tao, Fang Li Fan, Gao Hong Zhai, Zhen Yi Wen
Benzindocarbocyanine dye, Thermodynamic property, Aggregation state
Aggregation behavior of three kinds of benzindocarbocyanine dyes in aqueous methanol solution was studied by UV-Vis absorption spectrum. The results indicated that the three dyes all existed monomer-dimer equilibrium in aqueous methanol solution (concentration range 10-5 to 10-6 M) at 25.0~41.0℃ for Dye 1, 28.0~49.0℃ for Dye 2 and 26.0~47.0℃ for Dye 3. The fundamental property of the three dyes as the dimeric association constant KD, the dimeric free energy ΔGD, the dimeric entropy ΔSD, and the dimeric enthalpy ΔHD were determined. The ΔHD of three dyes: Dye 1, Dye 2 and Dye 3 was -42.5, -15.1 and -18.9 kJ/mol, respectively. The experimental observations were the subject of a theoretical study including the ground-state geometries which were fully optimized using DFT at B3LYP/6-31G level. The effect of dye molecule structure on ΔHD was discussed by theoretical calculations.
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