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Spectral properties of coumarin derivatives in various environments

  • Research Article
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Central European Journal of Chemistry

Abstract

The structural and spectral properties of coumarin derivatives in complex environments were investigated within the time-dependent density functional theory (TD DFT). Absorption spectra calculations were obtained at TD PBE0/6-31+G(d,p) level of theory for coumarin47 in the gas-phase and in various polar and non-polar organic solvents. The geometries of coumarins 6, 30, 47 and 522 in the gas phase and in inclusion complexes with the β-cyclodextrin (βCD) were determined by PM3 and DFT (HCTH/6-31G) calculations. Encapsulation of coumarin in βCD and associated changes in electronic structure produced either a red or blue shift in the absorption spectra of coumarins. A proposed cavity model for βCD-coumarin complex in water solution allowed identification of various contributions to the overall shift in the absorption spectra of coumarin upon complex formation in a solvent environment

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Authors and Affiliations

  1. Faculty of Mathematics, Physics and Informatics, Comenius University, 842 48, Bratislava, Slovakia

    Alzbeta Holubekova, Pavel Mach & Jan Urban

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  1. Alzbeta Holubekova
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  2. Pavel Mach
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  3. Jan Urban
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Correspondence to Alzbeta Holubekova.

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Holubekova, A., Mach, P. & Urban, J. Spectral properties of coumarin derivatives in various environments. cent.eur.j.chem. 11, 492–501 (2013). https://doi.org/10.2478/s11532-012-0185-0

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