Quantum Molecular Interaction Field Models of Substrate Enantioselection in Asymmetric Processes

J Mol Catal A Chem. 2010 Jun 1;324(1-2):141-145. doi: 10.1016/j.molcata.2010.03.030.


Computational models correlating substrate structure to enantioselection with asymmetric catalysts using the QMQSAR program are described. In addition to rapidly providing predictions that could be used to facilitate the screening of catalysts for novel substrates, the QMQSAR program identifies the portions of the substrate that most directly influence the enantioselectivity. The lack underlying relationship between all the substrates in one case, requires two quantitative structure selectivity relationships (QSSR) models to describe all of the experimental results.