Energetics and structural properties of neutral and deprotonated phenyl carbinols

•We determined ΔfHm0(g) of neutral and deprotonated (in the OH group) phenyl-carbinols.•DFT/M05-2X is a good method to estimate ΔfHm0(g) and GA values for phenyl carbinols.•α-alkyl, phenyl and CF3 substituents in methanol significantly enhance the acidity. Theoretical and experimental studies on the...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical thermodynamics 2016-06, Vol.97, p.315-321
Hauptverfasser:	Dávalos, Juan Z., Guerrero, Andrés, Valderrama-Negrón, Ana C., Romero, Violeta, Lago, Alexsandre F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Combustion Consistency DFT(M05) Enthalpy of formation Gas phases Intrinsic acidity Mathematical analysis Phenyl carbinols Phenyls Stability Sublimation Thermodynamics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!