Abstract
The polarizable continuum solvation model (PCM) is extended to the possible tautomer forms of the natural alkyl substituted 2,4-pentanediones. Solvation analysis has been carried out of all of the conformers of 3-methyl and 3-ethyl substituted 2,4-pentanediones in polar and non-polar solvents having a wide range of dielectric constants. The test set consists of water, ethyl alcohol, methyl alcohol, chlorobenzene, chloroform, benzene and carbon tetrachloride. The physical properties of the systems, such as Gibbs energies, electrostatic energies and induced dipole moments are discussed. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.
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Sathyanaranyamoorthi, V., Brindha, S. & Kannappan, V. Polarizable Continuum Studies on Methyl and Ethyl Substituted 2,4-Pentanedione. J Solution Chem 39, 559–565 (2010). https://doi.org/10.1007/s10953-010-9524-y
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DOI: https://doi.org/10.1007/s10953-010-9524-y