Computational Evidence Suggests That 1‑Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2‑Chloroethanol into Acetaldehyde and HCl

The dehalogenation of 2-chloroethanol (2ClEtOH) in the gas phase with and without the participation of catalytic water molecules has been investigated using methods rooted into the density functional theory. The well-known HCl elimination leading to vinyl alcohol (VA) was compared to the alternative...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (10), p.1983-1998
Hauptverfasser:	Salta, Zoi, Kosmas, Agnie M, Ventura, Oscar N, Barone, Vincenzo
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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