EventsThe 13th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-13-00239
This submission belongs to the session g. Computational Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry
Published date
01 Nov, 2009
Citation
Humberto González-Díaz, Eugenio Uriarte, Esther Lete, Nuria Sotomayor, Sonia Arrasate, QSRR prediction of Enantioselectivity Complex Networks related to the addition of organolithium reagents to imines in presence of chiral ligands, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-13-00239
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QSRR prediction of Enantioselectivity Complex Networks related to the addition of organolithium reagents to imines in presence of chiral ligands

Humberto González-Díaz 1
Eugenio Uriarte 1
Esther Lete 2
image
Nuria Sotomayor 2
Sonia Arrasate 1,2
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
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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