Computational Physical Organic Chemistry

Combination of two projects. Project 1) Modeling transition metal chemistry. The intended results are threefold. First, we expect to obtain significant experience with the QM/MM methodology and particularly the IMOMM approach in ADF. Second, we hope to resolve the mechanistic issues associated with Grubbs metathesis and copper(II)bis(oxazoline) catalysts. Third, with the results obtained we expect to be able to predict modifications that can be made to the catalysts to improve their performance. Our long-term objective is to develop expertise for efficient computational screening of enantioselective catalyst/substrate combinations, using both existing and designed catalysts. Project 2) Phosphinidene reactions with aromatic compounds. This project will clarify some fundamental aspects of several basic chemical reactions in organo-phosphorus chemistry, such as sigmatropic rearrangements, cyclo-additions and diradical rearrangements. Similar investigations on the carbon analogue have been and are still being performed by others. The ultimate objective of this mechanistic study is to direct the synthesis of organo-phosphorus compounds in a controlled fashion. This is expected to yield desired organo-phosphorus ligands that are suited as catalyst ligands aimed at stereo and regio controlled processes.