University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2009 - March 2010

Main TOC ....... College TOC ....... Next Abstract

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Thomas R. Hoye, Associate Fellow

Computation of Proton and Carbon NMR 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.

Group Members

Amanda L. Bialke, Graduate Student
Susanna J. Emond, Graduate Student
Enver Izgu, Graduate Student
Matthew J. Jansma, Graduate Student
Dorian P. Nelson, Graduate Student
Mallory Richards, Graduate Student
Elena P. Sizova, Graduate Student
Alexander J. Wagner, Undergraduate Student
Patrick Willougby, Graduate Student