Computational Study of Reaction Mechanisms for Lithium Carbenoids and Related Species

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The Organic and Macromolecular Chemistry Program supports the work of Professor Lawrence Pratt of Fisk University whose research will investigate the reactions of lithium carbenoids, an important class of synthetic reagents. The mode of investigation will be primarily computational quantum chemistry, augmented by experimental methods when necessary. Computational methods are important for research on this class of compounds because experimental studies present many difficulties. Lithium carbenoids are air sensitive and highly reactive, and can often be studied only at low temperatures. Spectroscopic measurements provide clues but cannot, when used alone, elucidate the detailed mechanisms of this class of reactants. Computational quantum chemistry will be used to determine the species that are likely to be present in solution, and to estimate the activation energies of each hypothetical reaction step. Modern quantum methods can estimate these barriers with chemical accuracy, e.g., within one or two kcal/mol. In this way, Professor Pratt will gather a large quantity of data that will allow him to determine which species react, what the reactive intermediates are, if any, and how fast the reactions are likely to occur.This work will result in a better understanding of organic reaction mechanisms. The funding of this work by the Organic and Macromolecular Chemistry Program will result in more efficient methods for organic synthesis, including hard to synthesize natural products that are used by the pharmaceutical industry. Also, an enhanced understanding of the available computational methods and their limitations will result from this work. Broader impacts include the training of undergraduate and masters graduate students in a multicultural and multinational setting. The PI is currently involved in several national and international collaborations, and is expanding these to include universities in Puerto Rico. Fisk University is an HBCU institution with an enrollment of about 70% women. The PI is committed to include other underrepresented minorities in the research projects. The training resulting from this research project will help prepare students to succeed in the global marketplace, and will provide training to prepare students for the job market and the best Ph. D. programs and professional schools.