{"title":"利用位压应变获得超碱基","authors":"R. Notario, J. Elguero","doi":"10.1039/C39950001543","DOIUrl":null,"url":null,"abstract":"Theoretical calculations (G2 with complete optimization of the geometry) of tetrahedrane and its protonated form lead to the conclusion that tetrahedtane should be a superbase [proton affinity (PA) at 298 K, 252.0 kcal mol–1(1 cal = 4.184 J)]; the performance of the G2 method was checked against 14 experimental PA values.","PeriodicalId":17282,"journal":{"name":"Journal of The Chemical Society, Chemical Communications","volume":"94 1","pages":"1543-1544"},"PeriodicalIF":0.0000,"publicationDate":"1995-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"13","resultStr":"{\"title\":\"Harnessing steric strain to obtain superbases\",\"authors\":\"R. Notario, J. Elguero\",\"doi\":\"10.1039/C39950001543\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Theoretical calculations (G2 with complete optimization of the geometry) of tetrahedrane and its protonated form lead to the conclusion that tetrahedtane should be a superbase [proton affinity (PA) at 298 K, 252.0 kcal mol–1(1 cal = 4.184 J)]; the performance of the G2 method was checked against 14 experimental PA values.\",\"PeriodicalId\":17282,\"journal\":{\"name\":\"Journal of The Chemical Society, Chemical Communications\",\"volume\":\"94 1\",\"pages\":\"1543-1544\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1995-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"13\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of The Chemical Society, Chemical Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1039/C39950001543\",\"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 The Chemical Society, Chemical Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/C39950001543","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 13
摘要
四面体及其质子化形式的理论计算(G2，几何结构完全优化)得出结论:四面体应为超碱[298 K时的质子亲和(PA)， 252.0 kcal mol-1 (1 cal = 4.184 J)];通过14个实验PA值检验G2法的性能。
Theoretical calculations (G2 with complete optimization of the geometry) of tetrahedrane and its protonated form lead to the conclusion that tetrahedtane should be a superbase [proton affinity (PA) at 298 K, 252.0 kcal mol–1(1 cal = 4.184 J)]; the performance of the G2 method was checked against 14 experimental PA values.
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