Computation of Through-Space NMR Shielding
Dr. Ned H. Martin
Our research involves high-level quantum chemical computations of the magnetic
shielding effects of different organic compounds. These effects are important for chemists who
use NMR (nuclear magnetic resonance) spectroscopy to determine the molecular structure of an
unknown compound. Our theoretical work has led to changes in predictions of the remote (or
through-space) effects of some groups of atoms compared to the predictions based on more
classical theories developed fifty years ago.
Current efforts are aimed at studying these effects in peptides (proteins), which are
important biomolecules. It is anticipated that our work will lead to more accurate determination
of the structure of peptides.