{"title":"烯丙醇和脂肪醇反应性的DFT研究:酯交换反应和烷基化反应","authors":"S. Boughdiri , K. Essalah","doi":"10.1016/j.theochem.2010.07.028","DOIUrl":null,"url":null,"abstract":"<div><p>The reactions of allylic and aliphatic alcohols with ethyl acetoacetate have been investigated at the DFT/B3LYP level using 6-311G(d) basis set. Analysis results of frontier molecular orbital (FMO) interactions, chemical potential <em>μ</em> and electrophilicity index <em>ω</em> according to Fukui and Pearson respectively, provide a good prediction of experimental results. Alkylation or transesterification reaction is predicted reliably by the calculations.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"958 1","pages":"Pages 21-25"},"PeriodicalIF":0.0000,"publicationDate":"2010-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.028","citationCount":"5","resultStr":"{\"title\":\"DFT study of allylic and aliphatic alcohols reactivity: Transesterification and alkylation reactions\",\"authors\":\"S. Boughdiri , K. Essalah\",\"doi\":\"10.1016/j.theochem.2010.07.028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The reactions of allylic and aliphatic alcohols with ethyl acetoacetate have been investigated at the DFT/B3LYP level using 6-311G(d) basis set. Analysis results of frontier molecular orbital (FMO) interactions, chemical potential <em>μ</em> and electrophilicity index <em>ω</em> according to Fukui and Pearson respectively, provide a good prediction of experimental results. Alkylation or transesterification reaction is predicted reliably by the calculations.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"958 1\",\"pages\":\"Pages 21-25\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-10-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.028\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010004823\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010004823","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
DFT study of allylic and aliphatic alcohols reactivity: Transesterification and alkylation reactions
The reactions of allylic and aliphatic alcohols with ethyl acetoacetate have been investigated at the DFT/B3LYP level using 6-311G(d) basis set. Analysis results of frontier molecular orbital (FMO) interactions, chemical potential μ and electrophilicity index ω according to Fukui and Pearson respectively, provide a good prediction of experimental results. Alkylation or transesterification reaction is predicted reliably by the calculations.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
