A quantum chemical study of gallium(III) (μ-oxo)bis[phthalocyaninate] and gallium(III) (μ-oxo)bis[perfluorophthalocyaninate] molecules
Authors:
- 1 May 2017
- journal article
- Published by Pleiades Publishing Ltd in Journal of Structural Chemistry
- Vol. 58 (3) , 441-446
Abstract
By the DFT (U)PBE0 method the structural parameters of molecules, cations, dications, and anions of gallium(III) (μ-oxo)bis[phthalocyaninate], gallium(III) (μ-oxo)bis[perfluorophthalocyaninate], and heteroleptic bis-phthalocyaninate FPcGaOGaPc are determined. The ∠GaOGa bond angle and the Ga⋯Ga internuclear distance depend non-monotonically on the charge. The ionization potential of the (PcGa)2O molecule of 5.71 eV, the second electron detachment energy of 7.94 eV, and the electron affinity of 2.14 eV increase to 6.14 eV, 8.37 eV, and 2.72 eV after the perfluorination of one Pc moiety and to 6.60 eV, 8.70 eV, and 3.13 eV respectively after complete fluorination.Keywords
This publication has 18 references indexed in Scilit:
- Structure of aluminum(III (μ-OXO)bis [phthalocyaninate]): A quantum chemical studyJournal of Structural Chemistry, 2011
- Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and ApplicationsThe Journal of Physical Chemistry B, 2010
- Molecular Structures of Chloro(phthalocyaninato)-aluminum(III) and -gallium(III) as Determined by Gas Electron Diffraction and Quantum Chemical Calculations: Quantum Chemical Calculations on Fluoro(phthalocyaninato)-aluminum(III) and -gallium(III), Chloro(tetrakis(1,2,5-thiadiazole)porphyrazinato)-aluminum(III) and -gallium(III) and Comparison with their X-ray StructuresThe Journal of Physical Chemistry A, 2008
- Photophysical and nonlinear optical properties of μ-oxo-bridged indium and gallium phthalocyaninesDyes and Pigments, 2007
- Toward reliable density functional methods without adjustable parameters: The PBE0 modelThe Journal of Chemical Physics, 1999
- Gallium Phthalocyanines: Structure Analysis and Electroabsorption StudyThe Journal of Physical Chemistry B, 1997
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Two ligand-bridged phthalocyanines: crystal and molecular structure of fluoro(phthalocyaninato)gallium(III), [Ga(Pc)F]n, and (.mu.-oxo)bis[(phthalocyaninato)aluminum(III)], [Al(Pc)]2OInorganic Chemistry, 1985
- Crystal and molecular structure of chloro(phthalocyaninato)gallium(III), Ga(Pc)Cl, and chloro(phthalocyaninato)aluminum(III), Al(Pc)ClInorganic Chemistry, 1984
- Highly conducting linear stacked polymers: iodine-doped fluoroaluminum and fluorogallium phthalocyaninesJournal of the American Chemical Society, 1981