疏水性香豆素和杂蒽酸碱指示剂在胶束中的定位

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Theoretical and Experimental Chemistry Pub Date : 2022-10-08 DOI:10.1007/s11237-022-09734-5

V. S. Farafonov, A. V. Lebed, N. O. Mchedlov-Petrossyan

{"title":"疏水性香豆素和杂蒽酸碱指示剂在胶束中的定位","authors":"V. S. Farafonov, A. V. Lebed, N. O. Mchedlov-Petrossyan","doi":"10.1007/s11237-022-09734-5","DOIUrl":null,"url":null,"abstract":"<div><div><p>Specific features of the localization of coumarin and xanthene dye molecules in ionic surfactant micelles of sodium n-dodecyl sulphate and cetyltrimethylammonium bromide have been studied by molecular dynamics simulation. It is shown that the change in the microenvironment of a dye molecule in a micelle after its protonation (deprotonation) depends on both the nature of such a dye and the sign of the micelle charge. It was established that the presence of a long hydrocarbon chain in a dye molecule does not prevent its movement during (de)protonation.</p></div></div>","PeriodicalId":796,"journal":{"name":"Theoretical and Experimental Chemistry","volume":"58 3","pages":"181 - 189"},"PeriodicalIF":0.7000,"publicationDate":"2022-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Localization of Hydrophobized Coumarin and Xanthene Acid–Base Indicators in Micelles\",\"authors\":\"V. S. Farafonov, A. V. Lebed, N. O. Mchedlov-Petrossyan\",\"doi\":\"10.1007/s11237-022-09734-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div><p>Specific features of the localization of coumarin and xanthene dye molecules in ionic surfactant micelles of sodium n-dodecyl sulphate and cetyltrimethylammonium bromide have been studied by molecular dynamics simulation. It is shown that the change in the microenvironment of a dye molecule in a micelle after its protonation (deprotonation) depends on both the nature of such a dye and the sign of the micelle charge. It was established that the presence of a long hydrocarbon chain in a dye molecule does not prevent its movement during (de)protonation.</p></div></div>\",\"PeriodicalId\":796,\"journal\":{\"name\":\"Theoretical and Experimental Chemistry\",\"volume\":\"58 3\",\"pages\":\"181 - 189\"},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2022-10-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Theoretical and Experimental Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11237-022-09734-5\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Theoretical and Experimental Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11237-022-09734-5","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 3

摘要

通过分子动力学模拟研究了香豆素和杂蒽染料分子在正十二烷基硫酸钠和十六烷基三甲基溴化铵离子表面活性剂胶束中定位的具体特征。结果表明，染料分子质子化(去质子化)后胶束中微环境的变化既取决于染料的性质，也取决于胶束电荷的符号。已经确定，在染料分子中存在长碳氢链并不妨碍其在质子化过程中的运动。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Localization of Hydrophobized Coumarin and Xanthene Acid–Base Indicators in Micelles

查看原文本刊更多论文

Localization of Hydrophobized Coumarin and Xanthene Acid–Base Indicators in Micelles

Specific features of the localization of coumarin and xanthene dye molecules in ionic surfactant micelles of sodium n-dodecyl sulphate and cetyltrimethylammonium bromide have been studied by molecular dynamics simulation. It is shown that the change in the microenvironment of a dye molecule in a micelle after its protonation (deprotonation) depends on both the nature of such a dye and the sign of the micelle charge. It was established that the presence of a long hydrocarbon chain in a dye molecule does not prevent its movement during (de)protonation.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Theoretical and Experimental Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.60

自引率

10.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Theoretical and Experimental Chemistry is a journal for the rapid publication of research communications and reviews on modern problems of physical chemistry such as: a) physicochemical bases, principles, and methods for creation of novel processes, compounds, and materials; b) physicochemical principles of chemical process control, influence of external physical forces on chemical reactions; c) physical nanochemistry, nanostructures and nanomaterials, functional nanomaterials, size-dependent properties of materials.