Quantum Perspectives on Physical and Inorganic Chemistry
Description:
Applications of computational quantum chemistry are presented, including an analysis of the photophysics of cyclic trinuclear coinage metal pyrazolates, an investigation into a potential catalytic cycle utilizing transition metal scorpionates to activate arene C-H bonds, and a presentation of the benchmarking of a new composite model chemistry (the correlation consistent composite approach, ccCA) for the prediction of classical barrier heights. Modeling the pyrazolate photophysics indicates a …
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Date:
December 2007
Creator:
Grimes-Marchan, Thomas V.
Partner:
UNT Libraries