A DFT investigation of the retro-ene reactions of β-hydroxyacetylenes: concerted or stepwise mechanism

The retro-ene reactions of β-hydroxyacetylene and its 10 derivatives have been investigated theoretically at the B3LYP/6-31+G(d) level. The reactions are found to proceed through asynchronous concerted transition states. The thermodynamic data reveal that the reactions are exergonic with increase in...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Structural chemistry 2020-02, Vol.31 (1), p.351-357
Hauptverfasser:	Gupta, Raakhi, Bansal, R. K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation energy Chemistry Chemistry and Materials Science Computer Applications in Chemistry Enthalpy Entropy of activation Gibbs free energy High temperature Investigations Original Research Physical Chemistry Self consistent fields Theoretical and Computational Chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!