A joint methodology was prepared to determine the presence of intermediates in oxidation-reduction electrochemical reactions of anthraquinones through a qualitative study involving cyclic voltammetry, spectroscopy and computational methods. The overall goal of this study is to identify the most stable location of the free radicals produced during electrochemical reduction processes through DFT calculations. A careful examination of spectroscopic and electrochemical parameters and their relationship to the electronic structure was undertaken. We assessed the electrochemical potentials and correlated with DFT calculations, in order to assign an exact location for the free radicals unto the varied substituted anthraquinone moieties and how it would affect the spectroscopy. The modeling of the absorption and fluorescence spectra was undertaken in order to see if our theoretical model can accurately describe these molecules in both ground and excited states.

Spectroscopic and electrochemical properties of a series of anthraquinone and its derivatives: A combined experimental and computational study in an undergraduate research setting

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.