{"title":"环庚酮和环庚乙酮的构象分析","authors":"Jan Dillen","doi":"10.1016/j.theochem.2010.08.006","DOIUrl":null,"url":null,"abstract":"<div><p>The conformations of cycloheptanone and cycloheptanethione were studied at the B3LYP and CCSD(T) levels of theory using the 6–311<!--> <!-->+<!--> <!-->G(d,p) basis set. Both molecules are remarkably similar in their conformational properties and are characterized by the presence of a broad potential well centred around the symmetrical twist-chair conformation. Pseudorotational barriers are found to be higher than in cycloheptane, whereas the transition from the chair family to the twist-boat conformation requires less energy.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"959 1","pages":"Pages 62-65"},"PeriodicalIF":0.0000,"publicationDate":"2010-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.006","citationCount":"7","resultStr":"{\"title\":\"Conformational analysis of cycloheptanone and cycloheptanethione\",\"authors\":\"Jan Dillen\",\"doi\":\"10.1016/j.theochem.2010.08.006\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The conformations of cycloheptanone and cycloheptanethione were studied at the B3LYP and CCSD(T) levels of theory using the 6–311<!--> <!-->+<!--> <!-->G(d,p) basis set. Both molecules are remarkably similar in their conformational properties and are characterized by the presence of a broad potential well centred around the symmetrical twist-chair conformation. Pseudorotational barriers are found to be higher than in cycloheptane, whereas the transition from the chair family to the twist-boat conformation requires less energy.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"959 1\",\"pages\":\"Pages 62-65\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-11-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.006\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005130\",\"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/S0166128010005130","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Conformational analysis of cycloheptanone and cycloheptanethione
The conformations of cycloheptanone and cycloheptanethione were studied at the B3LYP and CCSD(T) levels of theory using the 6–311 + G(d,p) basis set. Both molecules are remarkably similar in their conformational properties and are characterized by the presence of a broad potential well centred around the symmetrical twist-chair conformation. Pseudorotational barriers are found to be higher than in cycloheptane, whereas the transition from the chair family to the twist-boat conformation requires less energy.
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