Ab initio study of conformers of p-tert-butylcalix[4]crown-6-ether complexed with alkyl ammonium cations
DC Field | Value | Language |
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dc.contributor.author | Choe, Jong-In | - |
dc.contributor.author | Chang, Suk-Kyu | - |
dc.contributor.author | Nanbu, Shinkoh | - |
dc.date.available | 2019-05-30T09:36:36Z | - |
dc.date.issued | 2002-06 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.issn | 1229-5949 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/25108 | - |
dc.description.abstract | The structures and energies of p-tent-butylcalix[4]crown-6-ether (1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of crown-6-ether moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiety has better complexation efficiency than upper rim part of calix[4]arene that is in similar trend to the cone-shaped complexes. | - |
dc.format.extent | 5 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.title | Ab initio study of conformers of p-tert-butylcalix[4]crown-6-ether complexed with alkyl ammonium cations | - |
dc.type | Article | - |
dc.identifier.doi | 10.5012/bkcs.2002.23.6.891 | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.23, no.6, pp 891 - 895 | - |
dc.identifier.kciid | ART001184069 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.wosid | 000176574800023 | - |
dc.identifier.scopusid | 2-s2.0-0037142670 | - |
dc.citation.endPage | 895 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 891 | - |
dc.citation.title | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.volume | 23 | - |
dc.type.docType | Article | - |
dc.publisher.location | 대한민국 | - |
dc.subject.keywordAuthor | calix[4]crown-6-ether | - |
dc.subject.keywordAuthor | partial cone | - |
dc.subject.keywordAuthor | 1,3-alternate | - |
dc.subject.keywordAuthor | alkyl ammonium ions | - |
dc.subject.keywordAuthor | molecular recognition | - |
dc.subject.keywordPlus | MOLECULAR RECOGNITION | - |
dc.subject.keywordPlus | AMINO-ACID | - |
dc.subject.keywordPlus | BINDING | - |
dc.subject.keywordPlus | IONS | - |
dc.subject.keywordPlus | CHLOROFORM | - |
dc.subject.keywordPlus | IONOPHORES | - |
dc.subject.keywordPlus | RECEPTORS | - |
dc.subject.keywordPlus | LIGANDS | - |
dc.subject.keywordPlus | BENZENE | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
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