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Abstract <p>The density functional theory (ωB97M-V/ma-def2-QZVPP//r2SCAN-3c level) is used to study possible concerted and two-stage reaction pathways for aminolysis of succinic anhydride by benzocaine. Three variants are considered for each mechanism: without catalysis, self-catalysis by a reagent molecule (benzocaine), and autocatalysis by a product (succinamide). Thermodynamic and activation parameters of all elementary stages in the gas phase are calculated. It is shown that different mechanisms participate in the reaction: in the early stages, pathways of both concerted and two-stage self-catalysis can be obtained with equal probability; as the product forms, stepwise autocatalysis with a limiting first stage becomes the preferred route of the reaction.</p>

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Theoretical Study of the Reaction of Succinic Anhydride with Benzocaine

  • 期刊论文

  • 发表日期：

    2025年5月27日

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  • T. G. Tyurina,
  • O. M. Zarechnaya,
  • T. V. Kryuk

摘要

Abstract

The density functional theory (ωB97M-V/ma-def2-QZVPP//r2SCAN-3c level) is used to study possible concerted and two-stage reaction pathways for aminolysis of succinic anhydride by benzocaine. Three variants are considered for each mechanism: without catalysis, self-catalysis by a reagent molecule (benzocaine), and autocatalysis by a product (succinamide). Thermodynamic and activation parameters of all elementary stages in the gas phase are calculated. It is shown that different mechanisms participate in the reaction: in the early stages, pathways of both concerted and two-stage self-catalysis can be obtained with equal probability; as the product forms, stepwise autocatalysis with a limiting first stage becomes the preferred route of the reaction.