Prof. Seiji Mori, Department of Chemistry, College of Science, Ibaraki University, Japan gave a talk on Bridges between experiment and theory on catalytic functions on 13 March.

Prof. Seiji Mori presented his groups recent mechanistic studies on catalytic reactions.

• Rh(I)BINAP-catalyzed isomerization of allylic amines, which was used for L-menthol synthesis, was examined by using DFT and QM/MM calculations, and the Artificial Force Induced Reaction (AFIR) method, which enables us to perform automatic reaction pathway search.Graph theory approach for this complicated reaction pathways by using Prim’s algorithm is very useful to find the most economical reaction pathway.

• Importance of non-covalent interaction on second-sphere coordination of indole group on one-electron oxidized Cu(II)-salen complexes and origin of high enantioselectivity in Cu(I)-catalyzed alkynylation of a-ketoester. In this studies, interactions between a cyclohexyl group of the a-ketoester and cyclohexylphosphine were found.

• He concluded by also talking about QM/MM studies on bilin reductase (PcyA)-biliverdin IXa complex, which results in formation of phycocyanobilin, an open-chain tetrapyrrole pigment.

Prof. Seiji Mori’s research areas are mechanisms of environment organic/inorganic and organometallic reactions of “state-of-the-art” methods of theoretical chemistry. He is member of The Chemical Society of Japan, American Chemical Society, Japan Society of Synthetic Organic Chemistry, Society of Computational Chemistry – Japan, American Association for the Advancement of Science, American Physical Society and  Japan Society for Biomedical Research on Trace Elements. He was awarded the Bulletin of the Chemical Society of Japan (BCSJ) Award  in 2014.