Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Toman, P | - |
dc.contributor.author | Nespurek, S | - |
dc.contributor.author | Jang, JW | - |
dc.contributor.author | Lee, CE | - |
dc.date.accessioned | 2021-09-09T06:55:04Z | - |
dc.date.available | 2021-09-09T06:55:04Z | - |
dc.date.created | 2021-06-19 | - |
dc.date.issued | 2005-02-20 | - |
dc.identifier.issn | 0020-7608 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/123254 | - |
dc.description.abstract | A quantum mechanical study of ion-radical conformations in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively, and negatively charged OMPSi were optimized by means of the Hartree-Fock (HF) and B3LYP methods. The common result of both methods is that the anion-radical conformation shows a significant stretching of the chain, whereas the cation-radical conformation is contracted. This fact is associated with changes of electron density distribution. On the other hand, the conformations of OMPSi calculated by the HF and B3LYP methods significantly differ in the spatial extent of the conformational defect associated with the presence of the introduced charge. The experimental and calculated infrared vibrational spectra of the cation-radical are discussed. (C) 2004 Wiley Periodicals, Inc. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | WILEY-BLACKWELL | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | POLYSILANES | - |
dc.subject | ALTERNATION | - |
dc.subject | POLYMERS | - |
dc.subject | CATIONS | - |
dc.subject | STATES | - |
dc.title | Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Lee, CE | - |
dc.identifier.doi | 10.1002/qua.20332 | - |
dc.identifier.wosid | 000226910200014 | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.101, no.6, pp.746 - 752 | - |
dc.relation.isPartOf | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - |
dc.citation.title | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - |
dc.citation.volume | 101 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 746 | - |
dc.citation.endPage | 752 | - |
dc.type.rims | ART | - |
dc.type.docType | Article; Proceedings Paper | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Mathematics | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Mathematics, Interdisciplinary Applications | - |
dc.relation.journalWebOfScienceCategory | Quantum Science & Technology | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | POLYSILANES | - |
dc.subject.keywordPlus | ALTERNATION | - |
dc.subject.keywordPlus | POLYMERS | - |
dc.subject.keywordPlus | CATIONS | - |
dc.subject.keywordPlus | STATES | - |
dc.subject.keywordAuthor | polysilane | - |
dc.subject.keywordAuthor | ion-radical | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | conformation | - |
dc.subject.keywordAuthor | infrared spectrum | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.