2016-17 Chemistry Speaker Tour
Tour Coordinator: Dr. Matthias Bierenstiel
Dr. Kai E. O. Ylijoki
Saint Mary’s University
Computational Chemistry for Synthetic Chemists
Computational chemistry has been steadily advancing into the realm of chemical synthesis and has reached a stage where it is a valuable tool for all researchers. However, many researchers (students in particular) have not embraced this new and readily accessible tool to enhance their own projects, and student researchers do not have enough opportunity to development skills in this area. This talk will consist of a series of computational projects conducted by a chemist trained in organic and organometallic synthesis (me!). Through these projects, I hope to show that valuable insight into chemical reactivity and mechanism can be obtained by everyone, even without advanced training in quantum chemistry.
Dr. Geniece Hallett-Tapley
St. Francis Xavier University
Exploiting the Photocatalytic Activity of Nanoparticle-Niobium Oxide Perovskite Hybrids in Light-Mediated Catalysis
CBU – Friday, April 21, 2017, at 12:30pm (Verschuren Centre Boardroom – CS101)
Though mostly known for its acidic properties , niobium oxides and, in particular, niobate perovskites (RNbO3, R = Na, K) possess powerful and underdeveloped semiconductor properties similar to that of TiO2 , thus it seems fitting that the photocatalytically-induced nature of niobate structures also be exploited in an effort to develop more sustainable routes to popular industrially relevant organic transformations industrially relevant organic transformations. Nanoparticle (Au and Pd) functionalization provides an added benefit by improving charge separation within the material upon semiconductor excitation, thus increasing the redox activity lifetime within the heterogeneous system  (Fig. 1). Noble metal nanoparticle dopants may also facilitate material response into the visible region of the electromagnetic spectrum through surface plasmon absorption increasing the sustainable characteristic of these heterogeneous catalysts. This contribution will examine the propensity of RNbO3 composites to photocatalytically facilitate several popular organic reactions (nitroarene reductions, biomass conversion, aniline oxidation, C-C coupling) using more environmental benign materials and light as an integral reaction participant Furthermore, the influence of nanocomposite irradiation time and substrate substitution on reaction efficiency will also be discussed.
 Nowak, I.; Zoilek, M. Chem. Rev. 1999,99, 3603.
 Shishido, T. et. al. J. Phys. Chem. C 2009, 113, 18713.
 Primo, A.; Corma, A., Garcia, H. Phys. Chem. Chem. Phys. 2011, 13, 886.