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 kcalmol−1 at the MP4(FC)/6-311+G(2d,2p)//MP2(FC)/6-31...

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Published inChemical physics Vol. 306; no. 1-3; pp. 201 - 207
Main Authors Matanović, Ivana, Došlić, Nadja, Mihalić, Zlatko
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.11.2004
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Summary: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 kcalmol−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.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2004.07.030