The Many Roles of Quantum Chemical Predictions in Synthetic Organic Chemistry |
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| Authors: | Quynh Nhu N Nguyen Prof Dean J Tantillo |
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| Institution: | Department of Chemistry, University of California‐Davis, Davis, CA 95616 (USA) |
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| Abstract: | This account discusses representative case studies for various applications of quantum chemical calculations in synthetic organic chemistry. These include confirmation of target structures, methodology development, and catalyst design. These examples demonstrate how predictions from quantum chemical calculations can be utilized to streamline synthetic efforts. |
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| Keywords: | computational chemistry quantum chemistry reaction design structure elucidation total synthesis |
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