Keywords: molecular orbital theory, chiroptical properties, (vibrational) circular dichroism, redox chemistry, electron transfer
Dr. Rauk's research is in the field of Chemical Physics with Biochemical applications. It ultimately has to do with the electronic structure of molecules and its relationship to their physical, chemical, biochemical, and spectroscopic properties. Electronic structures of molecules are determined by the use of standard electronic structure packages (mostly GAUSSIAN XX). Of primary concern is the description from first principles, of the mechanisms that lead to oxidative damage to proteins, and the consequences of the damage to living organisms. The oxidizing atmosphere in which life has evolved means that extensive mechanism exist to "control the fire". Failure of these to completely eliminate harmful side reactions of reactive oxygen species is the cause general aging and death of organisms, and also many disease states, including neurological diseases. One of these, Alzheimer's Disease, is of special interest. A "Radical Model of Alzheimer's" has been developed in recent years to explain the probable chemical steps for developing neurological damage bu copper ion mediated oxidation of the methionine residue of the beta-amyloid peptide, the principal component of extracellular plaques that is the post-mortem hallmark of the Alzheimer's brain. Of secondary interest is the determination and exploitation of chiroptical properties, that is, properties connected with the handedness and optical activity of molecules. These properties are exceedingly important for structural understanding, asymmetric synthesis, drug design, and even for optical recording devices. Computer programs which calculate the optical rotatory strengths of chiral molecules in the UV/visible (circular dichroism (CD)), and infrared (vibrational circular dichroism (VCD)) regions of the spectrum have been developed. The work in CD is being carried out in collaboration with a group of Russian scientists, and is targeted at novel new chiral molecules with potential as chiral synthons or drugs. Opportunities abound for further work in the biochemical studies, as well as VCD and CD. A third area involves less well targeted, curiosity motivated, structural studies of organic reactive intermediates, in collaboration with other faculty members and their coworkers locally and internationally. Before his "retirement" in 2000, Dr. Rauk taught theoretical organic chemistry at the undergraduate and graduate levels. He is currently Faculty Professor of Chemistry as well as Professor Emeritus.
Dr. Rauk's research group maintains a homepage
Dr. Rauk maintains a personal homepage