Organic Chemistry Seminar

     Quantum chemical calculation has been developed as one of powerful tools for obtaining mechanistic insights into organic reactions.  For this purpose, geometry optimization has been done to locate structures of intermediates and transition states.  Such theoretical works have been a significant help in validating assumed pathways.  However, geometry optimization in general requires guesses and/or knowledges on a plausible mechanism such as products, byproducts, intermediates, transition states, and reaction variables.  It has therefore been difficult to tackle reactions involving multiple steps and reagents or those to which only limited mechanistic insights has been available.  In this study, we have developed automated reaction path search methods.  One of them termed artificial force induced force (AFIR) method has been utilized extensively to find unknown pathways without relying on guesses or knowledges and uncovered various complicated mechanisms in organic reactions [1,2].  In my talk, the AFIR method is introduced in brief, and its representative applications to organic reactions will be presented.

[1] Maeda, S.; et al. Chem. Rec. 2016, [DOI: 10.1002/tcr.201600043].

[2] Sameera, W. M. C.; et al. Acc. Chem. Res. 2016, 49, 763-773.