{"id":{"repo_id":"unt","oai_identifier":"info:ark/67531/metadc5172"},"canonical_url":"https://search.dev.ndltd.org/etd/unt/info:ark/67531/metadc5172","repository":{"repo_id":"unt","name":"University of North Texas","base_url":"https://digital.library.unt.edu/oai/"},"display":{"title":"Quantum Perspectives on Physical and Inorganic Chemistry","abstract":"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 significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to produce rationally-tuned phosphors. Similarly, thermodynamic and structural investigations into the catalyst system points to promising candidates for clean catalytic activation of arenes. The ccCA was found to reproduce classical reaction barriers with chemical accuracy, outperforming all DFT, ab initio, and composite methods benchmarked.","abstract_html":"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 significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to produce rationally-tuned phosphors. Similarly, thermodynamic and structural investigations into the catalyst system points to promising candidates for clean catalytic activation of arenes. The ccCA was found to reproduce classical reaction barriers with chemical accuracy, outperforming all DFT, ab initio, and composite methods benchmarked.","abstract_has_math":false,"creators":["Grimes-Marchan, Thomas V."],"institution":"University of North Texas","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Cundari, Thomas R.","Borden, Weston T.","Wilson, Angela K.","Omary, Mohammad","Gunnoe, T. Brent"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2007,"date_issued":"2007-12","date_published":"2007-12","updated_at":"2026-07-24T05:35:09Z","subjects":["quantum chemistry","reaction barrier","ccCA","composite model chemistry","scorpionates","pyrazolates","Quantum chemistry.","Pyrazoles.","Scorpionates.","Catalysts."],"languages":["English"],"rights":["Public","Copyright","Grimes-Marchan, Thomas V.","Copyright is held by the author, unless otherwise noted. 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Modeling the pyrazolate photophysics indicates a significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to produce rationally-tuned phosphors. Similarly, thermodynamic and structural investigations into the catalyst system points to promising candidates for clean catalytic activation of arenes. The ccCA was found to reproduce classical reaction barriers with chemical accuracy, outperforming all DFT, ab initio, and composite methods benchmarked."]},{"key":"dc:format","label":"Dc Format","values":["Text"]},{"key":"dc:title","label":"Title","values":["Quantum Perspectives on Physical and Inorganic Chemistry"]}]}],"canonical_facts":{"dc:contributor":["Cundari, Thomas R.","Borden, Weston T.","Wilson, Angela K.","Omary, Mohammad","Gunnoe, T. Brent"],"dc:creator":["Grimes-Marchan, Thomas V."],"dc:date":["2007-12"],"dc: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 significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to produce rationally-tuned phosphors. Similarly, thermodynamic and structural investigations into the catalyst system points to promising candidates for clean catalytic activation of arenes. 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