title: The origin of the halogen effect on the phthalocyanine green pigments.
abstract: The structure and the electronic and optical properties of halogenated copper-phthalocyanine (nalpha,mbeta(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 electronic effects. A nonplanar deformation of the phthalocyanine chromophore of the nalpha,mbeta(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.
authors.affiliation: LG Chem. Ltd., Research Park, Daejeon, 305-380 Korea. deugi@lgchem.com
authors.forename: Sang Uck
authors.initials: SU
authors.lastname: Lee
authors.forename: Jong Chan
authors.initials: JC
authors.lastname: Kim
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Mizuseki
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe