Ab initio study of vibrational spectra of p-tert-butylcalix[4]aryl ester complexed with alkali metal cation
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, K. | - |
dc.contributor.author | Choe, J.-I. | - |
dc.date.accessioned | 2021-06-18T13:42:34Z | - |
dc.date.available | 2021-06-18T13:42:34Z | - |
dc.date.issued | 2006-02-20 | - |
dc.identifier.issn | 1017-2548 | - |
dc.identifier.issn | 2234-8530 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/47050 | - |
dc.description.abstract | Theoretical infrared(IR) absorption spectra were calculated for the ethyl ester of p-tert-butylcalix[4]arene (1) in the cone conformer and its alkali-metal-ion complex. The vibrational spectra were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O and C=O stretching motions of the complexes show that the structure of 1+K+ complex is almost of C4v symmetry compared to 1+Na+ (C2v) analogue. The theoretical results for the host molecule 1 and complex (1+Na+) were compared with the experimental results, and the calculated vibrational frequencies agree well with the features of the experimental spectra. | - |
dc.format.extent | 7 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | Korean Chemical Society | - |
dc.title | Ab initio study of vibrational spectra of p-tert-butylcalix[4]aryl ester complexed with alkali metal cation | - |
dc.type | Article | - |
dc.identifier.doi | 10.5012/jkcs.2006.50.1.007 | - |
dc.identifier.bibliographicCitation | Journal of the Korean Chemical Society, v.50, no.1, pp 7 - 13 | - |
dc.identifier.kciid | ART000994391 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-33746225626 | - |
dc.citation.endPage | 13 | - |
dc.citation.number | 1 | - |
dc.citation.startPage | 7 | - |
dc.citation.title | Journal of the Korean Chemical Society | - |
dc.citation.volume | 50 | - |
dc.type.docType | Article | - |
dc.publisher.location | 대한민국 | - |
dc.subject.keywordAuthor | Ab initio calculation | - |
dc.subject.keywordAuthor | Alkali metal ion | - |
dc.subject.keywordAuthor | Calix[4]aryl ester | - |
dc.subject.keywordAuthor | Complexation | - |
dc.subject.keywordAuthor | Vibrational spectra | - |
dc.subject.keywordPlus | Absorption spectroscopy | - |
dc.subject.keywordPlus | Alkali metals | - |
dc.subject.keywordPlus | Complexation | - |
dc.subject.keywordPlus | Infrared radiation | - |
dc.subject.keywordPlus | Vibration measurement | - |
dc.subject.keywordPlus | Ethyl ester | - |
dc.subject.keywordPlus | Infrared (IR) absorption spectra | - |
dc.subject.keywordPlus | Restricted Hartree-Fock (RHF) | - |
dc.subject.keywordPlus | Vibrational frequencies | - |
dc.subject.keywordPlus | Esters | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
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