Quantum-chemical investigation of the formation of 1,3-diiodoacetone at the photoinitiated disproportionation of 1-iodoacetone



In the framework of ab initio and DFT methods potential energy surfaces (PES) of 1-iodoacetone disproportionation S0, T1, and S1 were investigated. The first stage of the reaction proceeds in the S1 state and leads to the formation of a bimolecular system involving 1,3-diiodoacetone and acetone enol form. The subsequent enol-ketone rearrangement with a high probability occurs in the ground state.


Potential Energy Surface Activation Barrier Enol Form Gradient Channel Lower Singlet 
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© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Faworsky Irkutsk Institute of Chemistry, Siberian BranchRussian Academy of SciencesIrkutskRussia

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