Literature DB >> 30218204

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

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


  36 in total

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7.  Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.

Authors:  Ricardo Inostroza-Rivera; Meziane Yahia-Ouahmed; Vincent Tognetti; Laurent Joubert; Bárbara Herrera; Alejandro Toro-Labbé
Journal:  Phys Chem Chem Phys       Date:  2015-07-21       Impact factor: 3.676

8.  Quantifying electro/nucleophilicity by partitioning the dual descriptor.

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10.  Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations.

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