Quantum Chemistry at IIT

In this talk, Rogachev will outline and summarize main results of activity of the unique Quantum Chemistry Research group at IIT. In the last five years, we grew up from a very small group with one graduate student to the large nationally and internationally recognized research team, which collaborates with many experimentalists around the globe. Our alumni work in well-known research centers and universities, such as, for instance, Boston University and/or Applied Mathematics and Computational Sciences Division of Amess Lab, a Department of Energy national laboratory facility located on the campus of the Iowa State University. In our work we use the whole arsenal of the modern Quantum and Computational Chemistry and Physics, ranging from static approach to the molecular dynamic simulations.

Our research interests cover many different areas of modern chemistry. First of all, we made (and continue making!) an impressive contribution to the chemistry and physics of polycyclic aromatic compounds with different surface topology. Chemical reactivity, aromatic behavior, pre-designed directed radical coupling, construction of supramolecular aggregates with pre- determined properties, creating perspective materials for batteries and spintronics – this is not a full list of directions we explore in this field. Main achievements and possible new ways of further development will be presented and analyzed.

Among others, we also contribute to the chemistry of early and late transition metals, analyzing and solving the problem of spin-states, which is the one of the main problems of modern experimental coordination chemistry. Most important, such a problem can be solved only by using an efficient combination of experimental and theoretical tools. Chemistry of N-heterocyclic carbenes, their heavier element analogs and resulting supramolecular assembles with special focus on silicon derivatives, represents another area of our research interests. We also explore reactivity of small molecules such as SO 2 , which significantly contribute to our general understanding of chemical bonding and electronic structure. Moreover, we even predict molecules that were previously assumed to be “impossible”, for instance CsF 5 – molecular species, which violates general rules of valence and bonding, accepted in chemistry, but found to be stable under certain conditions.

In closing, Rogachev will talk about our new projects, which were initiated recently. Among others, the construction of theoretical spectroscopic database for synthetic opioids – our response on the global synthetic drug epidemic. He will show how theoreticians can contribute to solving the national health problems.