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\u27s 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

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