Published September 16, 2013
Breakthrough in Computational Chemistry
Chemistry professor and CCR user, Jochen Autschbach, is a co-author of a paper appearing in Science Express that reports a major breakthrough regarding the properties of a catalyst that chemists have been seeking for decades.
Researchers needed help verifying that a compound they'd synthesized was the dirhodium carbene intermediate scientists have been searching for for 40 years. If the compound was the one they sought, one of the carbon atoms was expected to produce a characteristic nuclear magnetic resonance (NMR) signal at some point on a spectrum. Unfortunately, the scientists didn't know where on the spectrum to look so they turned to Dr. Autschbach who used quantum chemistry computer programs he developed or co-developed to predict the location. After providing his predictions to the researchers, they modified their NMR technique and Dr. Autschbach was happy to hear the NMR signal of the synthesized compounds matched his calculations. Later, Dr. Autschbach made additional predictions that helped the team verify that another expected feature of the intermediate’s NMR signal was present.
At the time the computational programs were developed Dr. Autsbach had no idea how they would be used but they are in widespread use today. "We and others subsequently applied them to explain many intriguing experimental results that were published in the literature” reports Autschbach.
The UB Reporter recently featured an article on Dr. Autschbach's Science Express article and related research. Click here to read the UB Reporter article