Abstract:The formation of 2-pyrone derivatives by the reaction of CO 2 with a model internal alkyne, 2-butyne, in the presence of (cod) 2 Ni and a bisphosphine ligand (dppb), was studied using the M06/6-311G(d,p) density functional theory method, which revealed that the reaction takes place in three stages. The first stage is the formation of the 2-butyne complex intermediate (dppb)Ni(η 2 -MeC�CMe). There are several pathways for the formation of 2pyrone complexes from it, and the more favorable two pathways were found… Show more
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