An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.
 

An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.

http://www.bionmr.com//www.ncbi.nlm....ed-acspubs.jpg Related Articles An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.

J Org Chem. 2013 Dec 20;78(24):12795-801

Authors: Parve O, Reile I, Parve J, Kasvandik S, Kudrjašova M, Tamp S, Metsala A, Villo L, Pehk T, Jarvet J, Vares L

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, (1)H NMR, and DOSY studies provided a novel insight into the nucleation process. An efficient protocol for stereo- and chemoselective crystallization of (S)-1,2-dodecanediol and related compounds from the crude bioconversion mixtures was developed.


PMID: 24228810 [PubMed - indexed for MEDLINE]



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