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Research Abstracts Online
January 2010 - March 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: Thomas R. Hoye, Associate Fellow

Computation of Proton and Carbon NMR Chemical Shifts

NMR spectroscopy is the single most powerful spectroscopic tool for determining the three-dimensional structure (i.e., stereostructure consisting of the relative and absolute configurations of the molecule) of organic compounds, including the important subset of natural (and unnatural) products having useful biological activities. The precise stereostructure imparts the biological function to such compounds. Thus, methods for determining their unambiguous stereostructure are of considerable value. The Hoye group has begun to develop new methodologies that involve the comparison of computed with experimental spectroscopic parameters. The two principal features at the very core of nearly all NMR spectroscopic analyses are chemical shifts and coupling constants (J). The researchers have had experience and success applying Js to interesting structural problems, and are now beginning to exploit chemical shifts. The new hypothesis is that comparison of computed chemical shifts for each member of a family of possible stereoisomers, with the experimental chemical shifts for a single stereoisomer for which the relative configuration is not yet known, will allow the configuration of that compound to be deduced with confidence. Moreover, implementation of a very similar approach to that describe above could expand the scope of this hypothesis to include cases that require discrimination between constitutional isomers (i.e., structures that share the same molecular formula but have different bond connectivity).

Group Members

Thomas Aaron Bedell, Undergraduate Student
Amanda L. Bialke, Graduate Student
Susan G. Brown, Graduate Student
Susanna J. Emond, Graduate Student
Stephen S. Humble, Undergraduate Student
Enver Izgu, Graduate Student
Matthew J. Jansma, Graduate Student
Joseph I. Levine, Research Associate
Dawen Niu, Graduate Student
Mallory J. Richards, Graduate Student
Amanda L. Schmit, Graduate Student
Feng Shao, Graduate Student
Patrick H. Willougby, Graduate Student
Adam R. Wohl, Graduate Student
Brian P. Woods, Graduate Student
Pena Zhao, Graduate Student