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  1. 1 Open Chemistry

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  1. 1 2013

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  1. 1 Holubekova A.

  2. 1 Mach P.

  3. 1 Urban J.

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Spectral properties of coumarin derivatives in various environments

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Holubekova A., Mach P., Urban J.
Open Chemistry
|
2013
|
vol. 11
|
issue 4
492-501
EN
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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