The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations.

ABSTRACT: The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful means to refine catalyst design strategies. Accurately establishing the selectivity of reactions facilitated by molecular catalysts, however, remains a challenging task for computational chemistry. The small free energy differences that lead to large variations in the enantiomeric ratio (er) represent particularly tricky quantities to predict with sufficient accuracy to be helpful for prioritizing experiments. Further complicating this problem is the fact that standard approaches typically consider only one or a handful of conformers identified through human intuition as pars pro toto of the conformational space. Obviously, this assumption can potentially

SUBMITTER: Laplaza R 

PROVIDER: S-EPMC9200111 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature