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Comparative study of calix[4]arene derivatives: implications for ligand design

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dc.contributor.authorHong, Jooyeon-
dc.contributor.authorHam, Sihyun-
dc.date.available2021-02-22T14:46:17Z-
dc.date.issued2008-04-
dc.identifier.issn0040-4039-
dc.identifier.urihttps://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/14276-
dc.description.abstractThe first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G88//B3LYP/ 6-311G**) methods. The theoretical observations herein including optimized geometry, polarity, and atomic charge data provide that homooxacalix[4]arene would offer more efficient platform for metal ion recognition compared to thiacalix[4]arene or calix[4]arene. (C) 2008 Elsevier Ltd. All rights reserved.-
dc.format.extent4-
dc.language영어-
dc.language.isoENG-
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD-
dc.titleComparative study of calix[4]arene derivatives: implications for ligand design-
dc.typeArticle-
dc.publisher.location영국-
dc.identifier.doi10.1016/j.tetlet.2008.02.061-
dc.identifier.scopusid2-s2.0-40849126492-
dc.identifier.wosid000254694100015-
dc.identifier.bibliographicCitationTETRAHEDRON LETTERS, v.49, no.15, pp 2393 - 2396-
dc.citation.titleTETRAHEDRON LETTERS-
dc.citation.volume49-
dc.citation.number15-
dc.citation.startPage2393-
dc.citation.endPage2396-
dc.type.docTypeArticle-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalWebOfScienceCategoryChemistry, Organic-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusVAN-DER-WAALS-
dc.subject.keywordPlusCONFORMATIONAL EQUILIBRIUM-
dc.subject.keywordPlusPARENT HOMOOXACALIXARENES-
dc.subject.keywordPlusMOLECULAR-STRUCTURE-
dc.subject.keywordPlusCRYSTAL-STRUCTURES-
dc.subject.keywordPlusMETAL-IONS-
dc.subject.keywordPlusCOMPLEXATION-
dc.subject.keywordPlusCALIXARENES-
dc.subject.keywordPlusTETRAHOMODIOXACALIX<4>ARENES-
dc.subject.keywordAuthorcalix[4]arene-
dc.subject.keywordAuthorthermodynamic stability-
dc.subject.keywordAuthorDFT calculation-
dc.identifier.urlhttps://www.sciencedirect.com/science/article/abs/pii/S0040403908002803?via%3Dihub-
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