Metal ion shuttling mechanism through thiacalix[4]crown: a computational study
DC Field | Value | Language |
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dc.contributor.author | Hong, Jooyeon | - |
dc.contributor.author | Cho, Sunhee | - |
dc.contributor.author | Ham, Sihyun | - |
dc.date.available | 2021-02-22T12:46:46Z | - |
dc.date.issued | 2012-04 | - |
dc.identifier.issn | 0040-4039 | - |
dc.identifier.uri | https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/11937 | - |
dc.description.abstract | The first computational study on the alkali metal ion shuttling mechanism through thiacalix[4]biscrown-5 has been performed using density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)). The activation free energy for K+ ion shuttling through the calix tube of thiacalix[4]biscrown-5 is computed to be 12.7 kcal/mol which is in good agreement with the experimental value. Throughout the shuttling process, K+ ion maintains the maximum electrostatic interactions with ether oxygens of crown rings, which contributes to lower the activation barrier of the shuttling process. (C) 2012 Elsevier Ltd. All rights reserved. | - |
dc.format.extent | 4 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.title | Metal ion shuttling mechanism through thiacalix[4]crown: a computational study | - |
dc.type | Article | - |
dc.publisher.location | 영국 | - |
dc.identifier.doi | 10.1016/j.tetlet.2012.02.036 | - |
dc.identifier.scopusid | 2-s2.0-84858159449 | - |
dc.identifier.wosid | 000302451300036 | - |
dc.identifier.bibliographicCitation | TETRAHEDRON LETTERS, v.53, no.15, pp 2009 - 2012 | - |
dc.citation.title | TETRAHEDRON LETTERS | - |
dc.citation.volume | 53 | - |
dc.citation.number | 15 | - |
dc.citation.startPage | 2009 | - |
dc.citation.endPage | 2012 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Organic | - |
dc.subject.keywordPlus | THERMOCHEMISTRY | - |
dc.subject.keywordPlus | THIACALIXARENES | - |
dc.subject.keywordPlus | CONDUCTION | - |
dc.subject.keywordAuthor | Thiacalix[4]crown | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Shuttling | - |
dc.subject.keywordAuthor | Crown ether | - |
dc.subject.keywordAuthor | Molecular recognition | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/abs/pii/S0040403912002638?via%3Dihub | - |
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