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

Journal of Computational Chemistry

Volumn 31, Issue 4, 2010, Pages 665-670

  Schlund, Sebastian ^a   Janke, Eline M Basílio ^b   Weisz, Klaus ^c   Engels, Bernd ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF GREIFSWALD   (Germany)

Author keywords

Keto enol equilibrium; Method dependency; Solvent effects

Indexed keywords

ACETONE; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RESONANCE; SYSTEM STABILITY;

ACETYLACETONE; BASIS SETS; BULK PROPERTIES; CHEMICAL EQUILIBRIUMS; DIELECTRIC CONSTANTS; ENERGY DIFFERENCES; KETO-ENOL EQUILIBRIA; LOW TEMPERATURES; MODEL SYSTEM; MOLECULAR EFFECT; MP2 CALCULATIONS; RELATIVE ENERGIES; SOLVENT EFFECTS; TAUTOMERIC EQUILIBRIA; THEORETICAL APPROACH;

SOLVENTS;

EID: 84962361533     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21354     Document Type: Article

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