QSRR prediction of Enantioselectivity Complex Networks related to the addition of organolithium reagents to imines in presence of chiral ligands

¹ Department of Organic Chemistry, and UBICA, Institute of Industrial Pharmacy, Faculty of Pharmacy, University of Santiago de Compostela, 15782, Spain
² Department of Organic Chemistry II, Faculty of Science and Technology, University of the Basque Country/Euskal Herriko Unibertsitatea, Apto. 644, 48080 Bilbao, Spain

Published: 01 November 2009 by MDPI in The 13th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-13-00239

Abstract: There are many enantioselective reactions of organolithium to imines described in a very different conditions. In this work, we constructed from experimental outcomes large Complex Network, which may be used to perform datamining and quantitatively describe changes in reaction variables that determine the enantiomeric excess and configuration of the stereogenic centre formed in product.

Keywords: Organolithium compounds, imines, chiral ligands, Multiple Linear Regression, QSRR, Complex Network, Molecular descriptor, Markov Model

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