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Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green's function (NEGF-DFT) calculations to show that this class of molecules exhibits tunable spin- and charge-transport properties in single molecule junctions. Our simulations identify the design principles and interplay between unusually high conductivity and strong spin-filtering.more » « less
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null (Ed.)We disclose an unprecedented single-step metal-free green oxidation of 2,7-di- tert -butylpyrene selectively into either the corresponding 4,5-dione or 4,5,9,10-tetraone, two key building blocks used for organic optoelectronic applications using hypervalent iodine oxyacids. This new method results in dramatic improvements in terms of yield, selectivity (dione vs . tetraone), ease of workup, cost and toxicity.more » « less
