Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry

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Our research uses the techniques of quantum mechanics as implemented on computers to predict reliable energetic, structural, and spectroscopic data for molecules . The extension and validation of selected computational approaches is a necessary prerequisite to ensure the reliability of the theoretical predictions on excited states or for transition states for which experimental information is often unavailable. One part of our research examines the ability of unrestricted density functional theory to describe singlet biradicals. Comparisons are made with more conventional multi-configuration self consistent field approaches for ozone and its reactions. Time dependent density functional theory and CASSCF/CASPT2 are used to study the structures and electronic spectra of biologically important molecules such as oxyluciferins. Effects due to interactions with solvent and/or an enzyme active site are being included. Density functional theory is being employed to study reactants, intermediates, transition states and products for the ruthenium catalyzed addition of alkynes to alkenes such as norbornadiene.