Dataset for "Atropselective synthesis of N-aryl pyridones via dynamic kinetic resolution enabled by noncovalent interactions"



The dynamic kinetic resolution of C–N atropisomeric pyridones was achieved via asymmetric phase-transfer catalysis, exploiting a rotational barrier-lowering hydrogen bond in the starting materials. X-ray and NMR experiments revealed the presence of a barrier-raising ground state CH⋯π interaction in the product, supported by DFT calculations. A co-crystal of the quinidine-derived phase-transfer catalyst and substrate reveals key substrate–catalyst non-covalent interactions.

File Contents:
1) Excel worksheet containing extracted energies
2) Associated Gaussian com and log files for geometry optimisation and single point energy (ecp2) calculations

Files have been split into separate folders for each R group.
Date made available2021
PublisherQueen's University Belfast
Date of data production2021

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