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Calculation of molecular stacking spacing of copper phthalocyanine using PDF analysis

AppNote XRD1139: Calculation of molecular stacking spacing of copper phthalocyanine using PDF analysis

 

Phthalocyanine (Pc) compounds, organic small molecule materials, have excellent electrical properties and durability, and are widely used as organic semiconductor materials and blue paint for bullet trains. A Pc molecule coordinates to a metal ion at the center, displaying various optical and electrical properties. This molecule forms a column-like packing structure in which molecules are stacked on top of each other, showing uniaxial electrical conductivity in the direction of molecular stacking. Electrical properties depend on the molecular stacking spacing, but it cannot be estimated by standard powder X-ray diffraction. On the other hand, PDF analysis can calculate interatomic distance of heavy elements, which may be effective for calculating the distance between metals in the center of Pc molecules.

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