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Journal of Structural Chemistry

2010 year, number 3

STRUCTURE OF GALLIUM(III) MONOFLUORIDE PHTHALOCYANINATE: A QUANTUM CHEMICAL STUDY

S. G. Semenov, M. E. Bedrina
Keywords: gallium(III) phthalocyaninate, fluoride bridges, all-ecl. heptamer, all-ecl. polymer, structure, B3LYP/6-31G
Pages: 587-589

Abstract

The B3LYP/6-31G quantum chemical method is used to calculate the structural parameters of [F(PcGaF)7]-, [(PcGaF)6PcGa]+ heptamers and the (PcGaF) polymer of gallium(III) monofluoride phthalocyaninate. The eclipsed (ecl.) configuration (D4h point symmetry group) corresponds to the energy minimum of the [FGa(Pc)FGa(Pc)F]- dimer. The calculated equilibrium bond lengths in the central unit of all-ecl. heptamer (GaN 1.988 Å; GaF 1.933 Å) are similar to the bond lengths in the all-ecl. polymer (GaN 1.988 Å and GaF 1.940 Å) and to the respective single crystal X-ray diffraction parameters.