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Prediction of reduction potentials from calculated electron affinities for metal-salen compounds

Author(s): Sarah B. Bateni | Kellie R. England | Anthony T. Galatti | Handeep Kaur | Victor A. Mendiola | Alexander R. Mitchell | Michael H. Vu | Benjamin F. Gherman | James A. Miranda

Journal: Beilstein Journal of Organic Chemistry
ISSN 1860-5397

Volume: 5;
Issue: 1;
Start page: 82;
Date: 2009;
Original page

Keywords: density functional theory | electron affinity | metal-salen | reduction potential

The electron affinities (EAs) of a training set of 19 metal-salen compounds were calculated using density functional theory. Concurrently, the experimental reduction potentials for the training set were measured using cyclic voltammetry. The EAs and reduction potentials were found to be linearly correlated by metal. The reduction potentials of a test set of 14 different metal-salens were then measured and compared to the predicted reduction potentials based upon the training set correlation. The method was found to work well, with a mean unsigned error of 99 mV for the entire test set. This method could be used to predict the reduction potentials of a variety of metal-salen compounds, an important class of coordination compounds used in synthetic organic electrochemistry as electrocatalysts.
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