A Theoretical Study on trans-Resveratrol - Cu(I) Complex

Resveratrol is a natural occurring phenol, found in peanuts, cocoa, and fruits like for example grapes, blueberries, and strawberries. It has become popular in the last decades for the possible correlation of wine, especially red wine, and cardioprotective properties. It is widely employed in nutraceutics production. It presents stilbenoid structure; in nature there are two isomers, cis and trans, this latter is the most stable. Here, we present a preliminary investigation on the most stable complex that trans-resveratrol forms with Cu(I), an essential trace element in living organisms, that takes part to redox processes, where resveratrol plays an antioxidative role. The structure of trans-resveratrol - Cu(I) is optimized in vacuum and in solvents like water and ethanol, by Density Functional Theory methods. Dissociation and solvation energies of the complex are calculated. Infrared spectra are calculated and compared with experimental data, available in literature.