1. Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexes.
- Author
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Zhao, Wenwei, Ding, Yihong, and Xia, Qiying
- Subjects
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DENSITY functionals , *HYDROGEN bonding , *ABSORPTION spectra , *COUMARINS , *COMPLEX compounds , *SOLVENTS , *REDSHIFT , *NITROGEN , *FORCE & energy - Abstract
The effect of both solvent polarity and hydrogen bonding (HB) on the electronic transition energy of Coumarin 102 (C102) has been examined using the time-dependent density functional theory (TDDFT). Solvent effect on both geometry and electronic transition energy is evaluated using the polarizable continuum model (PCM). A linear relation of the absorption maximum of C102 with the solvent polarity function Δ f is found using the TDDFT-PCM method for all solvents except dimethyl sulfoxide. The solvent polarity and the type B HB between the carbonyl oxygen and solvent hydrogen atom make the absorption wavelength redshift, whereas the type A HB between the amino nitrogen atom and solvent hydrogen atom has an opposite effect on the absorption wavelength. The calculated absorption wavelengths of C102 with two type B HB between the carbonyl oxygen and solvent hydrogen atom are in excellent agreement with experimental measurements. The solvatochromism of C102 is analyzed in terms of the Kamlet-Taft equation and the parameters s and a are discussed. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011. [ABSTRACT FROM AUTHOR]
- Published
- 2011
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