Applied computational chemistry
Computational chemistry uses computer simulation to solve chemical problems. Based on decades of synthetic experience in the Ley group, we are aiming to create a general and comprehensive approach to rationalise organic reactivity and predict new reactions using computational chemistry tools. We are currently looking into the following reactions in relationship to flow chemistry platforms:
- Predicting regioselectivity of lithiation reactions
- Formation of substituted benzynes from α-lithiated aromatic halides
- Mechanistic studies to rationalise and predict reactivity of
nitriles in silico
- SAR relationships for the nucleophilic difluorination of carbonyl compounds
Main project contact: Dr Mikhail Kabeshov