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Journal Article

Non-Planar Lithium-Phthalocyanine in the Double Salt (nBu4N)2[Lipc]PF6

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Jansen,  M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Huebner, R., Kandaiah, S., & Jansen, M. (2012). Non-Planar Lithium-Phthalocyanine in the Double Salt (nBu4N)2[Lipc]PF6. Zeitschrift für anorganische und allgemeine Chemie, 638(10), 1478-1481.


Cite as: https://hdl.handle.net/21.11116/0000-000E-C33D-2
Abstract
We report the synthesis of the diamagnetic double salt bis(tetra(n-butyl)ammonium) phthalocyanato(2-)lithate hexafluorophosphate (nBu4N)2[Lipc]PF6 [pc = phthalocyanine, nBu4N+ = tetra(n-butyl)ammonium] in dme (dme = dimethoxyethane). According to single-crystal X-ray diffraction structure analysis [P$\bar{1}$, a = 8.642(2) angstrom, b = 12.820(3) angstrom, c = 15.019(3) angstrom, a = 83.01(3)degrees, beta = 87.87(3)degrees, ? = 74.45(3)degrees, Z = 1, R1 = 6.4?%], the phthalocyanine building bloc shows a substantial distortion of the macrocyclic ring from planarity. The deviation from D4h symmetry originates from packing effects induced by the two tetra(n-butyl)ammonium cations located above and below the macrocycle. DFT structure optimization starting from the experimental non-planar configuration produces a fully planar complex anion [Lipc].