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Computational Study Of The Visible Spectrum Of Curcumin's Protonation States, Peter Braegelmann, Joseph D. Alia
Computational Study Of The Visible Spectrum Of Curcumin's Protonation States, Peter Braegelmann, Joseph D. Alia
Chemistry Publications
Curcumin, the main dye in the important Indian spice turmeric, has received much attention recently for its potential anti-cancer and anti-Alzheimer properties.1 Our study computes the thermodynamics and spectroscopic properties of curcumin’s various protonation states using several methods and compares the results to experiment. M06/3-21G* gave the best thermodynamic results, while M06 with 3-21G* and 6-31G* gave good spectroscopic results for the neutral and dianionic forms of curcumin. However, applying diffuse functions appears to be necessary for the trianionic form. Interestingly, M06 and B3LYP with 6-31+G* gave good spectroscopic results for the singly anionic form.
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 …