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Filtering by: Creator Pascoe, S. Remove constraint Creator: Pascoe, S. Advisor Cheong, Paul H. Y. Remove constraint Advisor: Cheong, Paul H. Y.

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  • 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:
    ) Pascoe, D. J.; Ling, K. B.; Cockroft, S. L. J. Am. Chem. Soc. 2017, 139, 15160–15167. 22. Alverez, S

  • 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:
    the 1,5-O•••S interaction within the key acyl ammonium intermediate as a destabilizing feature that