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
    in silico
  • SAR relationships for the nucleophilic difluorination of carbonyl compounds

Main project contact: Dr Mikhail Kabeshov