Conformations of phthalan and 1,3-benzodioxole in their S-0 and S-1(π,π*) electronic states: theoretical study
DC Field | Value | Language |
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dc.contributor.author | Choo, Jaebum | - |
dc.date.accessioned | 2021-06-18T14:41:18Z | - |
dc.date.available | 2021-06-18T14:41:18Z | - |
dc.date.issued | 2001-10-03 | - |
dc.identifier.issn | 0022-2860 | - |
dc.identifier.issn | 1872-8014 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/47226 | - |
dc.description.abstract | Theoretical ab initio calculations using the HF, B3LYP, MP2, CIS and td-B3LYP methods have been performed in order to investigate the structural features of phthalan and 1,3-benzodioxole in their S-0 and S-1(pi,pi*) electronic states. The calculated results predict that S-0 --> S-1 electronic excitation leads to considerable changes of their structural properties due to the decrease of pi electron character in the S-1 state. Extensive comparisons are made with the previously reported far-infrared, Raman and laser-induced fluorescence excitation spectra, and a reasonable agreement has been achieved. Natural bond orbital analysis has also been carried out in order to explain why the five-membered ring of 1,3-benzodioxole should have more puckered configuration in the S-1 state. Our ab initio calculations, performed for the S-0 and S-1 states, not only strongly support the recently reported experimental results but also explain the theoretical basis for the conformational preferences of phthalan and 1,3-benzodioxole. (C) 2001 Elsevier Science B.V. All rights reserved. | - |
dc.format.extent | 6 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Conformations of phthalan and 1,3-benzodioxole in their S-0 and S-1(π,π*) electronic states: theoretical study | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/S0022-2860(01)00609-3 | - |
dc.identifier.bibliographicCitation | JOURNAL OF MOLECULAR STRUCTURE, v.597, no.1-3, pp 235 - 240 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.wosid | 000171335000025 | - |
dc.identifier.scopusid | 2-s2.0-0035802375 | - |
dc.citation.endPage | 240 | - |
dc.citation.number | 1-3 | - |
dc.citation.startPage | 235 | - |
dc.citation.title | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.citation.volume | 597 | - |
dc.type.docType | Article | - |
dc.publisher.location | 네델란드 | - |
dc.subject.keywordAuthor | phthalan | - |
dc.subject.keywordAuthor | 1,3-benzodioxole | - |
dc.subject.keywordAuthor | configuration interaction singles | - |
dc.subject.keywordAuthor | td-B3LYP | - |
dc.subject.keywordAuthor | natural bond orbital analysis | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACE | - |
dc.subject.keywordPlus | SPECTROSCOPIC DETERMINATION | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | EXCITATION | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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