Structure and Dynamics of Variable-Spin Organic and Inorganic Systems

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Christopher Cramer of the University of Minnesota is supported by the Theoretical and Computational Chemistry Program to develop new theoretical methods for organic and inorganic systems characterized by multiple electronic states spanning relatively narrow energy ranges. Development will focus on several areas, including generalized-Born equilibrium and non-equilibrium solvation models, the extension of existing continuum solvation models to new atoms and new functionalities, and the development of new orthogonalized density functional theory schemes for treating low-lying excited states. These models will be applied in conjunction with existing methodologies to target chemistries of particular interest, including applications to arylnitrenium ions, phosphinidenes, arynes, dioxodicopper compounds, and metallocenes. Many theoretical calculations apply only to molecules in the gas phase, rather than the more common experimental conditions of molecules in the condensed phase. This research will improve the understanding of complex molecular reactions in solution, with applications to a variety of useful problems important to chemistry and biology.