mPW1PW91 study for conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenes
DC Field | Value | Language |
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dc.contributor.author | Park, Kwangyong | - |
dc.contributor.author | Son, Ho-Jun | - |
dc.contributor.author | Choe, Jong-In | - |
dc.date.available | 2019-03-08T21:00:52Z | - |
dc.date.issued | 2014-09 | - |
dc.identifier.issn | 1226-086X | - |
dc.identifier.issn | 1876-794X | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/11806 | - |
dc.description.abstract | Structures of ten conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenes, 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetramethoxy-2-ethylcalix[4]arene (1), and methyl 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetramethoxycalix[4]arene-2-carboxylate (2) were optimized by quantum mechanical mPW1PW91/6-31G(d,p) (hybrid Hartree-Fock density functional) calculations. The total electronic and Gibbs free energies of the various conformations (cone, partial cone, 1,2-alternate, and 1,3-alternate) of 1 and 2 were analyzed. The cone (equatorial) and partial cone (equatorial) conformers were disclosed to be the most stable among all the isomers of 1 and 2. The calculated structures agreed well with the experimental results. The IR spectra were calculated at the mPW1PW91/6-31G(d,p) level for the most stable conformer of each methylene bridge-monosubstituted tetramethoxycalix[4]arene. (C) 2013 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved. | - |
dc.format.extent | 7 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | 한국공업화학회 | - |
dc.title | mPW1PW91 study for conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenes | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.jiec.2013.12.009 | - |
dc.identifier.bibliographicCitation | Journal of Industrial and Engineering Chemistry, v.20, no.5, pp 3276 - 3282 | - |
dc.identifier.kciid | ART001913071 | - |
dc.description.isOpenAccess | Y | - |
dc.identifier.wosid | 000339692100093 | - |
dc.identifier.scopusid | 2-s2.0-84903519604 | - |
dc.citation.endPage | 3282 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 3276 | - |
dc.citation.title | Journal of Industrial and Engineering Chemistry | - |
dc.citation.volume | 20 | - |
dc.type.docType | Article | - |
dc.publisher.location | 대한민국 | - |
dc.subject.keywordAuthor | mPW1PW91 | - |
dc.subject.keywordAuthor | Conformer | - |
dc.subject.keywordAuthor | Methylene bridge-monosubstituted tetramethoxycalix[4]arene | - |
dc.subject.keywordPlus | ADIABATIC CONNECTION | - |
dc.subject.keywordPlus | DERIVATIVES | - |
dc.subject.keywordPlus | BEHAVIOR | - |
dc.subject.keywordPlus | FUNCTIONALIZATION | - |
dc.subject.keywordPlus | RECOGNITION | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Engineering | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Engineering, Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
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