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- Assessment of environmental effects on aminolysis of alkylenecarbonates using quantum chemical modelling
- Sysoev V. A., Nazmutdinov R. R., Garifullina A. R., Zinkicheva T. T., Kalukova M. N., Petrov D. S. Assessment of environmental effects on aminolysis of alkylenecarbonates using quantum chemical modelling. Technologies & Quality. 2026. No 1(71). P. 29–34. (In Russ.) https://doi.org/ 10.34216/2587-6147-2026-1-71-29-34.
- DOI: https://doi.org/10.34216/2587-6147-2026-1-71-29-34
- УДК: 675.04
- EDN: HXYBMB
- Publish date: 2026-02-09
- Annotation: The article presents the results of studies on the effect of medium parameters and the structure of the amine component on the thermodynamic characteristics of the aminolysis of 1,2-propylene carbonate (PC), which produces a mixture of structural isomers of urethanol (US). This reaction is an important part of the technological chain for the creation of non-isocyanate urethane materials for various purposes that meet modern environmental standards. US can be used as reagents for further transformations or as independent components in both aqueous and organic compositions. The effect of water and PC as an aprotic polar solvent, the most promising one today in terms of environmental and technological characteristics, was studied. The calculations were performed using quantum chemical modelling within the Gaussian 16 software package.
- Keywords: amines, thermodynamic reactions, alkylene carbonates, urethane alcohols, non-isocyanate urethanes, intensification of liquidprocesses, properties of leather and fur
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