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<p>In this study, we employed Density Functional Theory (DFT) to analyze the Diels–Alder reaction between isomeric methylcyclopentadienes and (2E)-3-phenyl-2-nitroprop-2-enenitrile. Our computational approach focused on evaluating thermodynamic and kinetic parameters to elucidate the reaction mechanisms. The findings indicate that pathways leading to products with an endo-oriented nitro group proceed via a two-step mechanism involving a heterocyclic intermediate. Conversely, exo-oriented nitro group products are formed through a one-step, albeit asynchronous, mechanism. These insights contribute to a deeper understanding of the mechanistic pathways in Diels–Alder reactions, offering valuable information for optimizing industrial processes and designing novel synthetic routes.</p>

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Computational model of the formation of novel nitronorbornene analogs via Diels–Alder process

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月28日

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  • Aleksandra Karaś,
  • Agnieszka Łapczuk

摘要

In this study, we employed Density Functional Theory (DFT) to analyze the Diels–Alder reaction between isomeric methylcyclopentadienes and (2E)-3-phenyl-2-nitroprop-2-enenitrile. Our computational approach focused on evaluating thermodynamic and kinetic parameters to elucidate the reaction mechanisms. The findings indicate that pathways leading to products with an endo-oriented nitro group proceed via a two-step mechanism involving a heterocyclic intermediate. Conversely, exo-oriented nitro group products are formed through a one-step, albeit asynchronous, mechanism. These insights contribute to a deeper understanding of the mechanistic pathways in Diels–Alder reactions, offering valuable information for optimizing industrial processes and designing novel synthetic routes.