Abstract: The stable geometries of derivatives of perylene-3,4,9,10-tetracarboxylic acid diimide have been obtained by AM1 and CNDO. The optimized geometries being contrasted with those in the solid crystals, compounds 3—5 exist in the planar structures with a higher bonding energy, which leads to the more effective packing of molecules. The linear relationship between the photosensitivity and the excitation energy of the N,N'-substituted diimide derivatives, and between the photosensitivity and the hole injection efficiency from the CGLto the CTLof the bisarylimidazole derivatives have been studied by the least square fitting method. The correlation coefficient of the former is greater than 0.95, and that of the latter is greater than 0.97. The results reveal that the two steps of photoelectric transformation have different effect on the photosensitivity. The electron excitation energy occupies the first position in the N,N'-substituted diimide derivatives, while the hole injection efficiency occupies the first position in the bisarylimidazole derivatives.

Key words: Perylene-3,4,9,10-tetracarboxylic acid diimide, Photosensitivity, Excitation energy of molecular transition, Hole injection efficiency