Spectral properties of coumarin derivatives in various environments

✍ Scribed by Holubekova, Alzbeta ;Mach, Pavel ;Urban, Jan

• Book ID: 119990090
• Publisher: Walter de Gruyter GmbH
• Year: 2013
• Tongue: English
• Weight: 880 KB
• Volume: 11
• Category: Article
• ISSN: 2391-5420
• DOI: 10.2478/s11532-012-0185-0

✦ Synopsis

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