Abstract
A quantum-chemical simulation of the mechanism of ethynylation of aldimines with substituted acetylenes was carried out. Kinetic and thermodynamic characteristics of this reaction for various reacting pairs were estimated by the B2PLYPD/6-311+G**//B3LYP/6-31+G * method. It was shown that in the reaction with N-alkylaldimines, the ethynylation barrier was significantly higher than in the reaction with N-arylaldimines. The change in the substituents at acetylene has no effect on the ethynylation barriers.
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