Spectral properties of coumarin derivatives in various environments

• Autorzy: Alzbeta Holubekova , Pavel Mach , Jan Urban
• Języki publikacji: EN

Abstrakty

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 [...]

Słowa kluczowe

EN

TD DFT; Coumarins; β-cyclodextrin; Absorption spectra

• Czasopismo: Open Chemistry
• Rocznik: 2013
• Tom: 11
• Numer: 4
• Strony: 492-501

Daty

wydano

2013-04-01

online

2013-01-23

Twórcy

autor

Alzbeta Holubekova

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

autor

Pavel Mach

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

autor

Jan Urban

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

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Identyfikatory

DOI

10.2478/s11532-012-0185-0