University at Buffalo - The State University of New York

Published: December 15, 2005

By ELLEN GOLDBAUM
Contributing Editor

Jochen Autschbach, assistant professor in the Department of Chemistry, College of Arts and Sciences, has received a prestigious National Science Foundation CAREER award to conduct theoretical studies of the magnetic properties of molecules and nanoscale systems.

AUTSCHBACH

The award provides Autschbach with $526,000 over the next five years.

One goal of the award is to develop new theoretical methods for calculating NMR (nuclear magnetic resonance) spectroscopy parameters to study transition metal systems. NMR is a powerful technique scientists use to obtain molecular structure information.

Further, other magnetic and spectroscopic properties of molecules spanning the range from small organic systems to metal complexes to nanoscale molecules will be studied computationally.

For example, Autschbach's grant will further his work using relativistic density functional theory to calculate the electronic structure and NMR of molecules containing heavy elements, such as mercury, lead and platinum, where electrons move at nearly the speed of light.

While a postdoctoral fellow in chemistry at the University of Calgary in Alberta, Autschbach began to develop computational methods for these calculations that combine Einstein's theory of special relativity with quantum theory, which together allow for the study of these very lightweight, very fast-moving electrons in heavy element compounds.

The research is expected to boost the use of NMR in revealing the structures of metal complexes, including catalysts and metallo-enzymes, whose structure-NMR property relationships are poorly understood.

Autschbach also conducts research that is facilitating the use of NMR studies for characterizing carbon nanotubes, the extremely strong, new semiconductor nanomaterial developed from the eight-sided molecules called fullerenes.

He and his collaborators have been among the first to publish research predicting NMR values for carbon nanotubes.

Because of considerable problems with the removal of metallic impurities, sufficient experimental NMR data from solution have not been available until very recently.

Not long after the UB group made its predictions, experimentalists published a paper describing results that agreed very closely with Autschbach's predictions.

Autschbach conducts his computationally intensive research with the assistance of UB's Center for Computational Research.

A UB faculty member since 2003, he earned his doctorate at Germany's University of Siegen.

After spending three years as a postdoctoral researcher at the University of Calgary, he was an "Emmy Noether" Fellow of the German Science Foundation at the University of Erlangen, Germany.