Article ID Journal Published Year Pages File Type
66776 Journal of Molecular Catalysis A: Chemical 2010 5 Pages PDF
Abstract

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 of an underlying relationship between all the substrates in one case, requires two quantitative structure selectivity relationships (QSSR) models to describe all of the experimental results.

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Related Topics
Physical Sciences and Engineering Chemical Engineering Catalysis
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