| 8-hydroxyquinolate Aluminum (III) (Alq3), NPB and quinacridone derivatives are the most classical and commercial materials in the field of organic electroluminescent devices (OLEDs). The packing structures and luminescent properties are investigated selectively, and some meaningful results are obtained.The single-nuclear hexacoordinate and double-nuclear pentacoordinate single crystals of 2-methyl-8-quinolinolato aluminum (Ⅲ) complex are grown slowly from the vapor phase under vacuum (～10-6 Torr). The single-nuclear and double-nuclear single crystals of Alq3 are also obtained through this method. The results reveal that the introduction of CH3 groups not only effects the coordination and the geometry structures of ligands but also enhance mononuclear complexes stability through intramolecular hydrogen bonds. The studies between molecular and aggregate structures show that the molecular aggregate state are determined by substituted groups and intermolecular interactions together. Investigations aimed at establishing correlations between the molecular structures, the self-organization modes in the solid state, and the optical properties have been established by combining an understanding of spectroscopic data and structures determined from diffraction data.The single crystals of a classic hole transport material N,N'-diphenyl-N, N'-bis(1-naphthyl)-1,1'-biphenyl-4,4'-diamine (NPB) have been prepared by vacuum sublimation approach at high temperature (195°C±5°C) and characterized by single-crystal X-ray diffraction. NPB microcrystals generated at middle temperature (125°C±5°C) and powders formed at room temperature (25°C) were analyzed by powder X-ray diffraction. The crystals of NPB are triclinic, space group P-1, a = 10.328(2) A, b = 11.419(2) A, c = 14.521(3) ?,α= 82.24(3)°,β= 77.66(3)°,γ= 75.48(3)°. The molecular packing structure of NPB shows a loose packing nature, there are no intermolecularπ…πstacking and hydrogen-bonding interactions in the crystal of NPB.The synthesis of a carbazyl containing quinacridone derivative N,N'-di((N-carbazyl)-6-hexyl)quinacridone (DCHQA) is reported, and the photoluminescence (PL) characteristics are presented. The single crystal X-ray structure DCHQA is investigated. In DCHQA crystal, molecules assemble into two kinds of oriented columns based on intermolecularπ???πinteractions between quinacridone cores.
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