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Filtering by: Creator Patrick, Wayne M. Remove constraint Creator: Patrick, Wayne M. Academic Affiliation Chemistry Remove constraint Academic Affiliation: Chemistry Advisor Cheong, Paul H. Y. Remove constraint Advisor: Cheong, Paul H. Y.

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  • Computational Investigation and Prediction of Mechanisms and Stereocontrol in Complex Organic Reactions

    Creator:
    Pattawong, Ommidala
    Abstract:
    Complex organic transformations, such as the addition of pyrrole to ketene using planar chiral organocatalyst (*PPY), the four-component anhydride- Manniach reactions, and the site-selective desymmetrization of meso-1,2-diol, are remarkable synthetic reactions that provide high yield and high selectivity. However, the exact mechanism and origins of stereocontrol for theses synthetic organic...
    Resource Type:
    Dissertation
    Full Text:
    in part to the preparation and review of this manuscript. Chapter 3. M. Quamar Salih conducted

  • Computational Rationalizations of Mechanism and Stereocontrol in Small-Molecule Lewis Base Organocatalysis

    Creator:
    McCauley-Walden, Daniel W.
    Abstract:
    My work has focused on investigating synthetic organic reactions using applied computational methods. Non-covalent interactions are critical to catalysis, mechanism, and stereoselectivity, with the most prominent interaction for isothioureas being the S···O contact between the catalyst sulfur atom and the oxygen of the acyl group. A comprehensive joint experimental and...
    Resource Type:
    Dissertation
    Full Text:
    review of the manuscript. Chapter 4. Mark D. Greenhalgh, Samuel M. Smith, James, E. Taylor, Zamira

  • Using Computational and Statistical Methods as an Aid to Study Environmentally Relevant Organic Molecules

    Creator:
    Dorn, Shelby E.
    Abstract:
    In this report, three studies are presented that utilize computations to predict transformations, identities, and properties of environmental organic molecules. Each study shows how computations can lead to models of chemical behavior. The importance of this research is rooted in the need for understanding how human behavior and health intersect...
    Resource Type:
    Masters Thesis
    Full Text:
    2: Dr. Ivan A. Titaley, Dr. Daniel M. Walden, and Dr. O. Maduka Ogba contributed to the research

  • Insights and Patterns from Quantitative and Statistical Analyses of Chemical Systems

    Creator:
    Grove, Markas Albert
    Abstract:
    The work presented here is the culmination of efforts in describing complex chemical systems with statistical methods, thereby providing relatively simple quantitative models and easily comprehensible qualitative insights. The following investigations have various goals, such as development of new methods, fundamental understanding, molecular control of chemical species, and advancement of...
    Resource Type:
    Dissertation
    Full Text:
    . Nadarajah, A.;, Wu, Z. B.; Archila, K.; Kast, M. G.; Smith, A. M., Chiang, T. H.; Keszler, D. A.; Wager, J