mPW1PW91 Calculated Structures and IR Spectra of the Conformational Stereoisomers of C-Cyanophenyl Pyrogallol[4]arene
DC Field | Value | Language |
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dc.contributor.author | Ahn, Sangdoo | - |
dc.contributor.author | Park, Tae Jung | - |
dc.contributor.author | Choe, Jong-In | - |
dc.date.available | 2019-03-08T21:57:39Z | - |
dc.date.issued | 2014-05 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.issn | 1229-5949 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/12223 | - |
dc.description.abstract | Molecular structures of the various conformational stereoisomers of 2,8,14,20-cyanophenyl pyrogallol[4]arenes 1 were optimized using the mPW1PW91 (hybrid Hartree-Fock density functional) calculation method. The total electronic and Gibbs free energies and the normal vibrational frequencies of the different structures from three major conformations (CHAIR, TABLE, and 1,2-Alternate) of the four stereoisomers [1(rccc), 1(rcct), 1(rctt), and 1(rtct)] were analyzed. The mPW1PW91/6-31G(d,p) calculations suggested that 1(rcct)(1,2-A), 1(rctt)(CHAIR), and 1(rtct)(CHAIR) were the more stable conformations of the respective stereoisomers. Hydrogen bonding is the primary factor for the relative stabilities of the various conformational isomers, and maximizing the pi-pi interaction between the cyanophenyl rings is the secondary factor. The calculated IR. spectra of the more stable conformers [1(rctt)(CHAIR), 1(rcct)(1,2-A), 1(rtct)(CHAIR)] were compared with the experimental IR spectrum of 1(rctt)(CHAIR). | - |
dc.format.extent | 6 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.title | mPW1PW91 Calculated Structures and IR Spectra of the Conformational Stereoisomers of C-Cyanophenyl Pyrogallol[4]arene | - |
dc.type | Article | - |
dc.identifier.doi | 10.5012/bkcs.2014.35.5.1323 | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.5, pp 1323 - 1328 | - |
dc.identifier.kciid | ART001881361 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.wosid | 000336557200011 | - |
dc.identifier.scopusid | 2-s2.0-84901254327 | - |
dc.citation.endPage | 1328 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 1323 | - |
dc.citation.title | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.volume | 35 | - |
dc.type.docType | Article | - |
dc.publisher.location | 대한민국 | - |
dc.subject.keywordAuthor | mPW1PW91 | - |
dc.subject.keywordAuthor | Conformer | - |
dc.subject.keywordAuthor | Stereoisomer | - |
dc.subject.keywordAuthor | IR spectrum | - |
dc.subject.keywordAuthor | Cyanophenyl pyrogallol[4]arene | - |
dc.subject.keywordPlus | BONDED MOLECULAR CAPSULES | - |
dc.subject.keywordPlus | CRYSTAL-STRUCTURE | - |
dc.subject.keywordPlus | ADIABATIC CONNECTION | - |
dc.subject.keywordPlus | PI INTERACTIONS | - |
dc.subject.keywordPlus | ARYL | - |
dc.subject.keywordPlus | CAVITANDS | - |
dc.subject.keywordPlus | CONFIGURATION | - |
dc.subject.keywordPlus | NANOCAPSULES | - |
dc.subject.keywordPlus | POLAR | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
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