The effect of the reagents nature on nucleophilic addition of acetylenes to the C=N bond of aldimines: a quantum-chemical investigation

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 reac...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-03, Vol.1847 (1), p.12059
Main Authors: Zubarev, A A, Orel, V B
Format: Article
Language:English
Subjects:
Acetylene
Physics
Quantum chemistry
Reagents
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Summary: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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1847/1/012059