On the influence of dynamical effects on reactivity descriptors

[Display omitted] •The influence of dynamical structural effects on conceptual DFT reactivity descriptors is investigated.•They were shown to feature significant differences with respect to standard static approaches.•They provide new reactivity descriptors that are much more correlated to Mayr’s ex...

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Veröffentlicht in:	Chemical physics letters 2019-06, Vol.724, p.24-28
Hauptverfasser:	Hoffmann, Guillaume, Tognetti, Vincent, Joubert, Laurent
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Conceptual DFT Electrophilicity Mayr’s scale Michael acceptors Molecular dynamics Reactivity indices
Online-Zugang:	Volltext
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