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2013 | 11 | 4 | 492-501
Article title

Spectral properties of coumarin derivatives in various environments

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Abstracts
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 [...]
Publisher

Journal
Year
Volume
11
Issue
4
Pages
492-501
Physical description
Dates
published
1 - 4 - 2013
online
23 - 1 - 2013
Contributors
author
  • Faculty of Mathematics, Physics and Informatics, Comenius University, 842 48, Bratislava, Slovakia
author
  • Faculty of Mathematics, Physics and Informatics, Comenius University, 842 48, Bratislava, Slovakia
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YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0185-0
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