Spectral properties of coumarin derivatives in various environments

• Authors: Alzbeta Holubekova , Pavel Mach , Jan Urban
• Languages of publication: EN

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 [...]

Keywords

EN

TD DFT; Coumarins; β-cyclodextrin; Absorption spectra

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2013
• Volume: 11
• Issue: 4
• Pages: 492-501

Dates

published

1 - 4 - 2013

online

23 - 1 - 2013

Contributors

author

Alzbeta Holubekova

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

author

Pavel Mach

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

author

Jan Urban

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

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Identifiers

DOI

10.2478/s11532-012-0185-0