The Origin of the Halogen Effect on the Phthalocyanine Green Pigments
DC Field | Value | Language |
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dc.contributor.author | Lee, Sang Uck | - |
dc.contributor.author | Kim, Jong Chan | - |
dc.contributor.author | Mizuseki, Hiroshi | - |
dc.contributor.author | Kawazoe, Yoshiyuki | - |
dc.date.accessioned | 2021-06-23T14:37:56Z | - |
dc.date.available | 2021-06-23T14:37:56Z | - |
dc.date.issued | 2010-06 | - |
dc.identifier.issn | 1861-4728 | - |
dc.identifier.issn | 1861-471X | - |
dc.identifier.uri | https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/40535 | - |
dc.description.abstract | The structure and the electronic and optical properties of halogenated copper-phthalocyanine (n alpha,m beta(Hal)-CuPc) molecules are investigated, according to the variation in the substituted halogen-atom species (Hal = Cl or Br) at the alpha and beta positions of isoindole ring with different numbers (n and m = 0, 4, 8, or 16). Our results show that the halogen effect mainly results from a structural deformation rather than caused by electron-effects. A nonplanar deformation of the phthalocyanine chromophore of the n alpha,m beta(Hal)-CuPc molecule causes a significant change only in the HOMO and HOMO-1 levels, rather than in the LUMO levels, which leads to the appearance of a green color arising from the large red-shifts of the Soret and Q bands. The present result may serve as an important reference point for designing novel halogen-free green pigments, in accordance with the environmental regulations for the restriction of hazardous substances (RoHS) in electronic and electrical devices. | - |
dc.format.extent | 6 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | Wiley - V C H Verlag GmbbH & Co. | - |
dc.title | The Origin of the Halogen Effect on the Phthalocyanine Green Pigments | - |
dc.type | Article | - |
dc.publisher.location | 독일 | - |
dc.identifier.doi | 10.1002/asia.200900601 | - |
dc.identifier.scopusid | 2-s2.0-77952959716 | - |
dc.identifier.wosid | 000278840200012 | - |
dc.identifier.bibliographicCitation | Chemistry - An Asian Journal, v.5, no.6, pp 1341 - 1346 | - |
dc.citation.title | Chemistry - An Asian Journal | - |
dc.citation.volume | 5 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 1341 | - |
dc.citation.endPage | 1346 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | CORRELATION-ENERGY | - |
dc.subject.keywordPlus | NONPLANAR DISTORTIONS | - |
dc.subject.keywordPlus | EXCITATION-ENERGIES | - |
dc.subject.keywordPlus | MOLECULAR-GEOMETRY | - |
dc.subject.keywordPlus | ELECTRONIC-SPECTRA | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | TD-DFT | - |
dc.subject.keywordPlus | PORPHYRINS | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordAuthor | absorption | - |
dc.subject.keywordAuthor | density functional calculations | - |
dc.subject.keywordAuthor | dyes/pigments | - |
dc.subject.keywordAuthor | halogenation | - |
dc.subject.keywordAuthor | phthalocyanines | - |
dc.identifier.url | https://onlinelibrary.wiley.com/doi/10.1002/asia.200900601 | - |
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