Electronic and Chemical Properties of Nitrenium Ions and Ion Diradicals

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With this award, the Organic and Macromolecular Chemistry Program supports the work of Professor Daniel E. Falvey, of the Chemistry Department at University of Maryland, College Park, MD. This research will involve studies of the electronic and chemical properties of nitrenium ions and ion diradicals and investigate new photochemical routes to polyaniline. Both experiment and theory will be used in these studies in which a series of short-lived cationic intermediates, including nitrenium ions, carbenium ions, and oxenium ions, will be generated and their electronic properties elucidated. Recent computational studies in the PI's lab predict that appropriate substitutions in these intermediates will lead to structures that have high-spin triplet ground states. A combination of laser flash photolysis, chemical, trapping experiments, low-temperature EPR spectroscopy, SQUID magnetometry and electronic structure calculations will be employed in these investigations, which have the long term goal of identifying persistent or stable high-spin triplet species. In addition, a new photochemical route to polyaniline will be explored.These studies, directed toward the synthesis of stable high-spin molecules, will aid in the design of organic materials that have useful magnetic and electronic properties. The development of a well characterized photochemical method for synthesizing polyaniline will aid in the fabrication of nano and microscale electronic devices that make use of this polymer. Graduate and undergraduate students involved in this project will gain valuable experience in organic synthesis, polymer chemistry, computational chemistry and photochemistry.