Structure and Dynamics of Variable-Spin Organic and Inorganic Systems

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Chris Cramer of the U. of Minnesota is supported by the Theoretical and Computational Chemistry Program to pursue theoretical studies of structure and dynamics of variable-spin organic and inorganic systems. He will develop analytic derivatives for self-consistent condensed-phase effects for high-accuracy electronic structure theories, a self-consistent reaction field model for singly excited states, and a theoretical model relating singlet-triplet splittings to spin densities. Applications include substituent effects on nitrenium ions and aryl nitrenes, formation reactions of aryne biradicals, ferromagnetism in non-Kekule hydrocarbons, and dimetallic models of enzymes.Many theoretical calculations apply only to molecules that are in the gas phase, rather than the more common experimental conditions of the condensed phase. This research involves augmenting existing theoretical methods with a solvation model in order to address the properties of reacting molecules in solution. The newly derived techniques will be calibrated on a wide variety of problems of chemical and biological importance.