{"title":"环丙烷的硼氢化反应:过渡态的研究","authors":"S. Singh, P. P. Thankachan","doi":"10.7598/CST2013.420","DOIUrl":null,"url":null,"abstract":"The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"41 5 1","pages":"479-484"},"PeriodicalIF":0.0000,"publicationDate":"2013-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Hydroboration of Cyclopropane: A Transition State Study\",\"authors\":\"S. Singh, P. P. Thankachan\",\"doi\":\"10.7598/CST2013.420\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.\",\"PeriodicalId\":10087,\"journal\":{\"name\":\"Chemical science transactions\",\"volume\":\"41 5 1\",\"pages\":\"479-484\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2013-04-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical science transactions\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.7598/CST2013.420\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical science transactions","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.7598/CST2013.420","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Hydroboration of Cyclopropane: A Transition State Study
The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.
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