Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason

This study investigates how the various components (method, basis set, and treatment of solvent effects) of a theoretical approach influence the relative energies between keto and enol forms of acetylacetone, which is an important model system to study the solvent effects on chemical equilibria from...

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Veröffentlicht in:	Journal of computational chemistry 2010-03, Vol.31 (4), p.665-670
Hauptverfasser:	Schlund, Sebastian, Basílio Janke, Eline M, Weisz, Klaus, Engels, Bernd
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemicals Chemistry Computer Simulation Dielectrics keto-enol equilibrium method dependency Models, Chemical Molecules Pentanones - chemistry Solutions solvent effects Temperature effects Thermodynamics
Online-Zugang:	Volltext
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