| Literature DB >> 30218204 |
Guillaume Hoffmann1, Vincent Tognetti2, Laurent Joubert3.
Abstract
In this paper, we assess the ability of various intrinsic molecular and atomic descriptors, grounded in the conceptual density functional theory and the quantum theory of atoms-in-molecules frameworks, to predict the electrophilicity of Michael acceptors, which are fundamental organic reagents involved in the formation of carbon-carbon bonds. To this aim, linear and multilinear regressions between these theoretical properties and the experimental values gathered in Mayr-Patz' scale were performed. The relevance of quantum chemical descriptors are then discussed.Entities:
Keywords: Atomic descriptors; Conceptual DFT; Mayr’s electrophilicity scale; Michael additions; Molecular descriptors; Quantum theory of atoms-in-molecules (QTAIM); Reactivity indices
Year: 2018 PMID: 30218204 DOI: 10.1007/s00894-018-3802-9
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810