Abstract
AbstractWe 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) Å, b = 12.820(3) Å, c = 15.019(3) Å, α = 83.01(3)°, β = 87.87(3)°, γ = 74.45(3)°, 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]–.
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