The nuclear magnetic resonance (NMR) frequencies of atoms such as 1H, 13C, 31P, and so on, are exquisitely sensitive to their environment. That environment includes electrons in closed shells, open shells and bonds, and other nuclei in constant motion, and also depends on the orientation of these objects relative to the large magnetic field we apply to the sample. We use the NMR frequency to probe the structure of materials.
However, to understand these NMR frequencies we must also be able to interpret them. An ever-more-important aspect of our research is therefore to use high-level quantum chemical methods to calculate molecular structures, and all sorts of spectra. We do these ‘computer experiments’ on everything from diatomic molecules, to endohedral fullerenes (atoms or molecules trapped in buckyball cages), to crystalline metal oxides. This work impacts areas from fundamental chemistry, to catalysis, environmental remediation, and even quantum computing.
J. A. Belot, J. Clark, J. A. Cowans, G. S. Harbison, A. I. Kolesnikov, Y.-S. Kye, A. J. Schultz, C. Silvernail, X. Zhao, “The Shortest Symmetrical O-H…O Hydrogen Bond has a Low Barrier Double Well Potential”, J. Phys. Chem. B 108 (22), 6922-6926 (2004).
G. S. Harbison, “Electric Dipole Polarity of the Ground and Metastable Excited States of NF”, J. Am. Chem. Soc. 124, 366 – 367 (2002).
G. S. Harbison, Y.-S. Kye, G. H. Penner, M. Grandin, M. Monette, “14N Quadrupolar, 14N and 15N Chemical Shift and 14N- 1H Dipolar Tensors of Sulfamic Acid”, J. Phys. Chem. B. 106, 10285 – 10291 (2002).
X. Zhao, M. Dvorak, C. Silvernail, J. A Belot, G. S. Harbison, “Deuterium NMR and ab Initio Studies of Strongly Hydrogen Bonded Molecules”, Solid State NMR 22, 363 – 372 (2002).
· Paolo Rossi (Ph.D., 2001), now Research Asociate, Rutgers University, New Brunswick, NJ. Thesis: Solid-state NMR: Theoretical and Experimental Investigations
· Young-Sik Kye (Ph.D., 1998), now Associate Professor of Chemistry, Seoul, South Korea. Thesis: The Structure and Dynamics of Inorganic Systems: Solid-state NMR Investigations
· Valeri Barsegov (M.S., UNL, 1997), now Postdoctoral, Department of Biochemistry and Biophysics, University of Maryland at College Park. Thesis: Synthesis of Sodium p- nitrophenolate/ p- nitrophenol hydrate; studies of hydrogen bond and rotational motion.