An NMR and MD Modeling Insight
into Nucleation of
1,2-Alkanediols: Selective Crystallization of Lipase-Catalytically
Resolved Enantiomers from the Reaction Mixtures
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Abstract
The
work on developing a scalable lipase-catalytic method for the
kinetic resolution of long-chain 1,2-alkanediols, complemented by
crystallization of the pure enantiomers from the reaction mixtures,
offered the possibility of a more detailed study of the aggregation
of such diols. MD modeling, mass spectrometry, <sup>1</sup>H NMR,
and DOSY studies provided a novel insight into the nucleation process.
An efficient protocol for stereo- and chemoselective crystallization
of (<i>S</i>)-<b>1</b>,2-dodecanediol and related
compounds from the crude bioconversion mixtures was developed
