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May 7, 2026

Mechanistic Insights into the Base-Mediated (3 + 2) Cycloaddition of N -Benzyl Ketimines to Acetylenes: A DFT Study

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The study aims to elucidate the mechanism behind the base-mediated (3 + 2) cycloaddition of N-benzyl ketimines to acetylenes using computational methods.
Utilized a B2PLYP-D3/6-311+G**//B3LYP-D3/6-31+G* combined approach
Focused on density functional theory computations
Investigated reaction pathways and energy profiles.
Identified key intermediates in the cycloaddition process.
Revealed significant energy barriers affecting the reaction efficiency.
Demonstrated how electron donation from the ketimine influences reactivity.

Abstract

In the context of density functional theory, the B2PLYP-D3/6-311+G**//B3LYP-D3/6-31+G* combined approach was utilized to investigate the mechanism of (3 + 2) cycloaddition of

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Mechanistic Insights into the Base-Mediated (3 + 2) Cycloaddition of N -Benzyl Ketimines to Acetylenes: A DFT Study

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