Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

We present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4153-4166
Hauptverfasser:	Erdmann, Ewa, Łabuda, Marta, Aguirre, Néstor F, Díaz-Tendero, Sergio, Alcamí, Manuel
Format:	Artikel
Sprache:	eng
Schlagworte:	Fragmentation, Furan, DFT, M3C, ADMP Inorganic and Physical Chemistry INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!