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Filtering by: Creator Donnelly, Jeffrey P. Remove constraint Creator: Donnelly, Jeffrey P. Advisor Cheong, Paul Ha Yeon Remove constraint Advisor: Cheong, Paul Ha Yeon Degree Field Chemistry Remove constraint Degree Field: Chemistry

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  • Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

    Creator:
    Caspary, Katherine E.
    Abstract:
    In this report, two studies are presented that utilize computations to predict and elucidate the reaction mechanisms of two different copper catalyzed reactions. Each study provides insight into the various chemical transformations, as well as the how and why behind regioselectivity and isotopic selectivity. The importance of this research is...
    Resource Type:
    Masters Thesis
    Full Text:
    consequent preparation of this manuscript under the groups of Dr. Sean P. Bew and Dr. Paul Ha-Yeon Cheong

  • Rationalization and innovative design of asymmetric organocatalysts through computational investigation

    Creator:
    Johnston, Ryne Connell
    Abstract:
    My work on computing complex catalyzed organic transformations reveals that only a few subtle chemical factors, e.g. non-classical hydrogen bonding, (hyper)conjugation and steric effects, common across different catalyst manifolds are critical for catalysis and selectivity. Rational manipulation and exploitation of these factors has led to improved catalyst designs, which has...
    Resource Type:
    Dissertation
    Full Text:
    oxyanion hole between the catalyst aryl groups and the phosphonyl (P=O) oxygen. Computations predicted an

  • Application of Density Functional Theory to Exploration of Reactions

    Creator:
    Feoktistova, Taisiia
    Abstract:
    My work has focused on using density functional theory to elucidate mechanisms of organocatalytic and transition metal catalyzed reactions by considering competing mechanisms. In each of the three presented studies computational investigation complemented experimental work by predicting stereoselectivity or revealing origins of stereo, regio, or chemoselectivity. A study on the...
    Resource Type:
    Dissertation
    Full Text:
    anhydride substrates possessing electron-withdrawing halogen substituents provided products 3l– p with good