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Study Of The Protonation States Of The Curcumin Molecule And Their Visible Absorption Spectra In Aqueous Solution Using M06, Smd, And Tddft And Compared To Experiment, Joseph D. Alia, Peter Braegelmann, Timothy Roettgen, Hannah Goemann
Study Of The Protonation States Of The Curcumin Molecule And Their Visible Absorption Spectra In Aqueous Solution Using M06, Smd, And Tddft And Compared To Experiment, Joseph D. Alia, Peter Braegelmann, Timothy Roettgen, Hannah Goemann
Chemistry Publications
Curcumin, the primary natural dye from the spice turmeric, has been of recent interest due to its possible health benefits as an antioxidant and possible anti cancer and anti Alzheimer's properties. Limited solubility and instability in water are of primary importance when considering curcumin's possible uses as a pharmaceutical. DFT computations were carried out using B3LYP and MO6 density functionals and the SMD solvent model for water. TDDFT computations were carried out on geometries optimized in water as described by the SMD solvent model. It is found that M06 with the 3-21G* basis set and SMD solvent model gives accurate …