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This research aims to clarify how solvent polarity and substituent effects influence the Diels–Alder reaction mechanism.

December 9, 2025MoleculesOpen Access

Zwitterionic Pathway in the Diels–Alder Reaction: Solvent and Substituent Effects from ωB97XD/6-311G(d) Calculations

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Computational analysis reveals that solvent polarity and substituent effects modulate reaction pathways in the Diels–Alder reaction.

This research aims to clarify how solvent polarity and substituent effects influence the Diels–Alder reaction mechanism.
Utilized ωB97XD/6-311G(d) calculations to evaluate reaction pathways
Examined reactions of methylcyclopentadiene with conjugated nitroalkenes
Analyzed mechanisms in various solvent polarities including nonpolar and highly polar solvents
Identified distinct pathways in nonpolar media with a pre-reactive molecular complex and transition states
Found that highly polar solvents induce a zwitterionic mechanism in pathway B
Demonstrated that electron-withdrawing groups lower activation barriers while electron-donating groups raise them

Agnieszka Łapczuk-Krygier (2025) studied this question.

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