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

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

Quantum chemical study of the reaction of N,O-dimethylcarbamate with methylamine monomer and dimer

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PII
S0044453725020052-1
DOI
10.31857/S0044453725020052
Publication type
Article
Status
Published
Authors
A. Y. Samuilov
  • Affiliation: Kazan National Research Technological University
Volume/ Edition
Volume 99 / Issue number 2
Pages
205-215
Abstract
Reactions of N,O-dimethylcarbamate with methylamine monomer and dimer as a model for the polyurea preparation are studied by B3LYP and M06 quantum-chemical methods. Both a one-step interaction mechanism and a two-step route with an intermediate formed containing a tetracoordinated carbon atom are considered. The latter route is unlikely since the formation of the intermediate is characterized by small values of the equilibrium constants. Reactions involving the methylamine dimer are more favorable kinetically and thermodynamically. Kinetic preference of reactions with methylamine dimer participation is due to its increased donor and acid-base properties as compared to its monomer. The thermodynamic preference of interaction with methylamine dimer is due to a higher entropy of transformation as compared to the reaction with its monomer.
Keywords
мочевины термодинамика механизмы реакций гомоассоциаты метиламина потенциалы ионизации кислотно-основные свойства
Date of publication
12.09.2025
Year of publication
2025
Number of purchasers
0
Views
11

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