Dipole Moments of Coumarin 500 Dye in Aqueous Ethanol: Solvatochromic and Computational Study
Sanjeev R. Inamdar, Shrikrupa K. Chavan, Dr. Shivaraj A. Patil, Dr. Manjunath N. Wari, B.G. Mulimani
Solvatochromism, Aqueous Ethanol, DFT calculations, Dipole moments.
The photo-physical study of Coumarin 500polar laser dye in aqueous ethanol was carried out experimentally as well as computationally. We observed a hypsochromic shift in both the absorption and fluorescence emission spectra with increasing solvent polarity indicating the n → π* transition. The dipole moments calculated by the Bilot-Kawski, Lippert-Mataga, Kawski-Chamma-Viallet and Bakhshiev methods have been compared with the theoretical values obtained by DFT studies. It is observed that the excited state dipole moment is higher than the ground state dipole. The ground and excited state geometry optimization of the C500 was carried out using Gaussian 09 software by applying CAM-B3LYP/6-311++G(d,p) basis set in gas phase.
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Unique Paper ID: 161330

Publication Volume & Issue: Volume 10, Issue 3

Page(s): 349 - 353
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