Catalysis of Liquid-Phase Oxidation of Ethylbenzene by Magnesium Ethylhexanoate: Experiment and Quantum Chemical Modeling
Ethylbenzene hydroperoxide (EBOOH) is used to produce propylene oxide, a raw material in the synthesis of polyurethane adhesives. The catalytic activity of magnesium 2-ethylhexanoate (Mg(EH)2 in the oxidation of ethylbenzene has been experimentally demonstrated. As a result of quantum chemical modeling (B3PW91/x2c-TZVPall), the thermodynamic possibility of the formation of intermediate adducts of Mg(EH)2 with the components of the reaction system has been established. It has been established that the strength of the O–O bond in gauche-EBOOH in the adduct gauche-EBOOH@Mg(EH)2 is lower than in free gauche-EBOOH.
Authors
- A. A. Baldinov (ORCID: https://orcid.org/0000-0003-0728-7051)
- I. A. Suvorova
- S.N. TUNTSEVA
- D. A. Shiyan (ORCID: https://orcid.org/0000-0002-1514-3448)
- Х. Э. Харлампиди (ORCID: https://orcid.org/0000-0003-3157-873X)
- К. А. Терещенко (ORCID: https://orcid.org/0000-0003-3611-9110)
- Н. М. Нуруллина (ORCID: https://orcid.org/0000-0001-6885-5150)
- В. И. Анисимова
- Н. В. Улитин (ORCID: https://orcid.org/0000-0001-6126-9941)
- O. V. Stoyanov (ORCID: https://orcid.org/0000-0002-0942-610X)
- Ivan Rodionov (ORCID: https://orcid.org/0000-0002-1344-8758)
- T.L. PUCHKOVA
Institutions
- Kazan State Technological University (RU)
Publication Details
- Journal
- Polymer Science Series D
- Published
- 2024-12-01
- DOI
- https://doi.org/10.1134/s1995421224701405
- Primary Topic
- Catalysis and Oxidation Reactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00