Document Type
Conference Proceeding
Publication Date
Spring 2015
Publication Title
American Chemical Society National Meeting
Abstract
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.
Recommended Citation
Braegelmann, Peter and Alia, Joseph D., "Computational Study of the Visible Spectrum of Curcumin's Protonation States" (2015). Chemistry Publications. 12.
https://digitalcommons.morris.umn.edu/chem_facpubs/12
Primo Type
Conference Proceeding
Comments
This poster was presented at the 2015 Spring American Chemical Society National Meeting.