engleski

Proton transfer in acetylacetone: an ab-initio study

Reaction minima and transition states, concerning proton transfer in acetylacetone were determined using Möller-Plesset ab initio and B1LYP density functional theory calculations. It is found that minima and the transition state for proton transfer have different methyl groups orientation. Intrinsic reaction path calculation has shown that the rotation of the methyl groups is not concerted with the proton transfer reaction, rather they are consecutive processes. The thermodynamical stability of the keto and enol forms of acetylacetone is explored by using G2 type calculations and it is shown to be in good agreement with experimental results.

acetylacetone; ab-initio calculations

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