The very high enantioselectivity demonstrated by two different lipase enzymes towards α-fluoroesters is shown from quantitative PM3 and ab initio 6-31G* SCF-MO calculations to arise from stereoelectronic factors, which are predicted to be reduced when the diastereoisomeric transition states are modelled in the condensed aqueous phase.
D. O'Hagan and H. S. Rzepa, J. Chem. Soc., Perkin Trans. 2, 1994, 3 DOI: 10.1039/P29940000003
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