A new, comprehensive insight on the competition between (4+2) and (2+4) cycloaddition schemes and molecular mechanism of Diels-Alder reaction of 2-nitrofuran with isoprene

Karolina Kula; Radomir Jasiński

doi:10.1039/d6nj00643d

January 1, 2026New Journal of Chemistry

A new, comprehensive insight on the competition between (4+2) and (2+4) cycloaddition schemes and molecular mechanism of Diels-Alder reaction of 2-nitrofuran with isoprene

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Key Points

This study aims to clarify the mechanisms and competition between [4+2] and [2+4] cycloadditions in Diels-Alder reactions involving 2-nitrofuran and isoprene.
Employing Molecular Electron Density Theory at the ωB97XD/6-311G(d,p) level of theory.
Analyzing the reactivity of 2-nitrofuran with isoprene through computational methods.
Investigating the competing mechanistic pathways for cycloaddition.
Identified significant differences in reaction pathways between the two cycloaddition schemes.
Provided detailed energy profiles for both [4+2] and [2+4] pathways.
Reactivity analysis suggested the predominance of the [4+2] mode under examined conditions.

Implication

Comprehensive mechanistic analysis of Diels-Alder reaction in diverse cycloaddition schemes, indicating key reactivity trends.

Abstract

A comprehensive mechanistic study of the competing [4+2] and [4+2] cycloadditions between 2-nitrofuran and isoprene was performed using Molecular Electron Density Theory at the ωB97XD/6-311G(d,p) theory level. Reactivity analysis of...

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Cite This Study

Kula et al. (2026) studied this question.

synapsesocial.com/papers/6a06b81ce7dec685947aaa49 https://doi.org/10.1039/d6nj00643d

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A new, comprehensive insight on the competition between (4+2) and (2+4) cycloaddition schemes and molecular mechanism of Diels-Alder reaction of 2-nitrofuran with isoprene

Key Points

Implication

Abstract

Discussion

Cite This Study

A new, comprehensive insight on the competition between (4+2) and (2+4) cycloaddition schemes and molecular mechanism of Diels-Alder reaction of 2-nitrofuran with isoprene

Key Points

Implication

Abstract

Discussion

Cite This Study

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