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RAS Chemistry & Material ScienceЖурнал физической химии Russian Journal of Physical Chemistry

  • ISSN (Print) 0044-4537
  • ISSN (Online) 3034-5537

THEORETICAL STUDY OF THE REACTION AMBER ANHYDRIDE WITH BENZOCAINE

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PII
S0044453725060049-1
DOI
10.31857/S0044453725060049
Publication type
Article
Status
Published
Authors
O.M. Zarechnaya
  • Affiliation: Institute of Organophysical Chemistry and Carbon Chemistry im. L. M. Litvinenko
Volume/ Edition
Volume 99 / Issue number 6
Pages
853-865
Abstract
Possible reaction pathways of aminolysis of succinic anhydride by benzocaine — concerted and two-step — have been investigated by the density functional theory method (level ωB97M—V/ma-def2-QZVPP//r2SCAN-3c). For each mechanism three variants are considered: without catalysis, self-catalysis by the reagent molecule (benzocaine) and autocatalysis by the product (succinamide). Thermodynamic and activation parameters of all elementary stages in the gas phase are calculated. It is shown that different mechanisms are involved in the course of the reaction: at early stages, both concerted and two-stage pathways of self-catalysis can be realized with equal probability; as the product is formed, the preferred route of reaction becomes stage autocatalysis with the limiting first stage.
Keywords
механизм аминолиз бензокаин янтарный ангидрид расчет DFT (ωВ97M—V/ma-def2-QZVPP//r²SCAN-3c)
Date of publication
29.11.2024
Year of publication
2024
Number of purchasers
0
Views
6

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