The Origin of the Halogen Effect on the Phthalocyanine Green Pigments
- Authors
- Lee, Sang Uck; Kim, Jong Chan; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
- Issue Date
- Jun-2010
- Publisher
- Wiley - V C H Verlag GmbbH & Co.
- Keywords
- absorption; density functional calculations; dyes/pigments; halogenation; phthalocyanines
- Citation
- Chemistry - An Asian Journal, v.5, no.6, pp 1341 - 1346
- Pages
- 6
- Indexed
- SCI
SCIE
SCOPUS
- Journal Title
- Chemistry - An Asian Journal
- Volume
- 5
- Number
- 6
- Start Page
- 1341
- End Page
- 1346
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/40535
- DOI
- 10.1002/asia.200900601
- ISSN
- 1861-4728
1861-471X
- 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.
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