engleski

Exploring the potential energy surface for proton transfer in acetylacetone

The portion of the potential energy surface (PES) of acetylacetone relevant for the intramolecular proton transfer reaction is studied using ab initio and DFT methods. The best estimate of the barrier governing proton transfer was found to be 3.4 kcal mol- 1 at the MP4(FC)/6-311 + G(2d, 2p)//MP2(FC)/6-311 + G(2d, 2p) level of theory. Six stationary points on the PES were characterized as well as the reaction paths connecting these points. Special attention paid to the pathway of intramolecular proton transfer reveals that the internal rotation of the methyl group adjacent to the carbonyl group and the proton transfer reaction are consecutive processes.

acetylacetone; intarmolecular proton transfer; reaction path calculation

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