Research Projects

In silico catalyst design is a cost-effective and efficient method for designing novel catalytic systems. Transition metal-catalysed reactions have been successfully developed by tuning the properties of ancillary ligands to control reactivity and selectivity. However, noncovalent van-der-Waals dispersive interactions have been seldom exploited for this purpose. This study proposes to perform in silico catalyst design for the 3d metal-catalysed regio- and enantioselective formation of 1,1-diaryl alkanes with azole moieties, whose derivatives are found in numerous drug scaffolds. London dispersion interactions are used as a key controlling element, with dispersion energy donor (DED) substituents introduced in the ligand moiety. The goal is to have a through-space attractive dispersive interaction between the ligand and the substrates to form selectively branched 1,1 diarylated products, and employ chiral ligands for enantioselectivity. The project focuses on five objectives: identifying the best dispersion energy donor moieties, substituting selected DEDs in suitable positions of ligands (L) along with 3d transition metals (TM) to control selectivity, decoding information from regio- and enantio- selectivity determining transition states, benchmarking various DFT functionals on the most favorable reaction pathway of the model system, and using decoded information for modeling all possible combinations to generate the best TM-L-DED system for the desired transformation. Modern computational techniques of quantum mechanics are employed to gather an electronic level understanding of the inherent mechanistic details of the reaction.