Presentation Title
TDDFT predictions of UV-vis spectra in ethanol for an array of curcumin analogues
Abstract
The time-dependent density functional theory (TDDFT) approach has been utilized to predict UV-visible absorption spectra for an assortment of curcuminoids - analogues of the turmeric extract, curcumin. Curcumin's UV-vis spectrum was modeled using the B3LYP, CAM=B3LYP, PBE0 and LC-BLYP density functionals. All methods utilized the 6–311++G** basis set for all atoms. Experimentally obtained UV-vis spectra were collected for all curcuminoids in ethanol, thus all spectra were modeled with implicit solvent effects using the conductor-like polarizable continuum model (C-PCM). The quality of spectral matching for the various density functionals are presented as are the predictive strengths of TDDFT in general for UV-vis spectra for this class of compounds.
College
College of Science & Engineering
Department
Chemistry
Location
Kryzsko Commons Ballroom, Winona, Minnesota
Start Date
4-20-2022 2:00 PM
End Date
4-20-2022 3:00 PM
Presentation Type
Poster Presentation
Session
2b=2pm-3pm
Poster Number
10
Included in
TDDFT predictions of UV-vis spectra in ethanol for an array of curcumin analogues
Kryzsko Commons Ballroom, Winona, Minnesota
The time-dependent density functional theory (TDDFT) approach has been utilized to predict UV-visible absorption spectra for an assortment of curcuminoids - analogues of the turmeric extract, curcumin. Curcumin's UV-vis spectrum was modeled using the B3LYP, CAM=B3LYP, PBE0 and LC-BLYP density functionals. All methods utilized the 6–311++G** basis set for all atoms. Experimentally obtained UV-vis spectra were collected for all curcuminoids in ethanol, thus all spectra were modeled with implicit solvent effects using the conductor-like polarizable continuum model (C-PCM). The quality of spectral matching for the various density functionals are presented as are the predictive strengths of TDDFT in general for UV-vis spectra for this class of compounds.
