A. A. Baldinov, V. I. Anisimova, N. V. Ulitin, I. S. Rodionov, I. A. Suvorova, N. M. Nurullina, K. A. Tereshchenko, D. A. Shiyan, S. N. Tuntseva, T. L. Puchkova, Kh. E. Kharlampidi, O. V. Stoyanov
{"title":"Catalysis of Liquid-Phase Oxidation of Ethylbenzene by Magnesium Ethylhexanoate: Experiment and Quantum Chemical Modeling","authors":"A. A. Baldinov, V. I. Anisimova, N. V. Ulitin, I. S. Rodionov, I. A. Suvorova, N. M. Nurullina, K. A. Tereshchenko, D. A. Shiyan, S. N. Tuntseva, T. L. Puchkova, Kh. E. Kharlampidi, O. V. Stoyanov","doi":"10.1134/S1995421224701405","DOIUrl":null,"url":null,"abstract":"<p>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)<sub>2</sub> 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)<sub>2</sub> 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)<sub>2</sub> is lower than in free gauche-EBOOH.</p>","PeriodicalId":741,"journal":{"name":"Polymer Science, Series D","volume":"17 4","pages":"815 - 819"},"PeriodicalIF":0.5800,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polymer Science, Series D","FirstCategoryId":"1","ListUrlMain":"https://link.springer.com/article/10.1134/S1995421224701405","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Materials Science","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍：
Polymer Science, Series D publishes useful description of engineering developments that are related to the preparation and application of glues, compounds, sealing materials, and binding agents, articles on the adhesion theory, prediction of the strength of adhesive joints, methods for the control of their properties, synthesis, and methods of structural modeling of glued joints and constructions, original articles with new scientific results, analytical reviews of the modern state in the field.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
