Skip to Main content Skip to Navigation
Journal articles

On the influence of dynamical effects on reactivity descriptors

Abstract : In this paper, we investigate the role of structural dynamical effects on reactivity properties of selected Michael acceptors. To this aim, quantum molecular dynamics simulations were performed. Conceptual density functional theory descriptors were then evaluated on selected snapshots, providing statistical indicators suitable to assess the discrepancies between static and dynamical approaches. The implications of these results for building a predictive model correlated to Mayr’s electrophilicity index are then discussed, paving the way towards a more realistic account of experimental results.
Document type :
Journal articles
Complete list of metadata
Contributor : Accord Elsevier Ccsd Connect in order to contact the contributor
Submitted on : Friday, October 22, 2021 - 4:00:45 PM
Last modification on : Tuesday, January 4, 2022 - 6:00:49 AM


Files produced by the author(s)


Distributed under a Creative Commons Attribution - NonCommercial 4.0 International License



Guillaume Hoffmann, Vincent Tognetti, Laurent Joubert. On the influence of dynamical effects on reactivity descriptors. Chemical Physics Letters, Elsevier, 2019, 724, pp.24-28. ⟨10.1016/j.cplett.2019.03.040⟩. ⟨hal-02330543⟩



Les métriques sont temporairement indisponibles