Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations†
Abstract
The electrophilic reactivity of Michael acceptors is an important determinant of their toxicity. For a set of 35 α,β-unsaturated
* Corresponding authors
a
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstr. 15, Leipzig, Germany
E-mail:
gerrit.schuurmann@ufz.de
Fax: +49-341-235-1785
Tel: +49-341-235-1262
b Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, Freiberg, Germany
The electrophilic reactivity of Michael acceptors is an important determinant of their toxicity. For a set of 35 α,β-unsaturated
D. Mulliner, D. Wondrousch and G. Schüürmann, Org. Biomol. Chem., 2011, 9, 8400 DOI: 10.1039/C1OB06065A
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