Studies on the quantitative structure-property relationship of perylene-3,4,9,10-tetracarboxylic acid diimide series

The stable geometries of derivatives of perylene-3,4,9,10-tetracarboxylic a cid diimide have been obtained by AM1 and CNDO. The optimized geometries be ing 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 ef fective packing of molecules. The linear relationship between the photosens itivity and the excitation energy of the N,N'-substituted diimide derivativ es, and between the photosensitivity and the hole injection efficiency from the CGL to the CTL of the bis-arylimidazole derivatives have been studied by the least square fitting method. The correlation coefficient of the form er is greater than 0.95, and that of the latter is greater than 0.97. The r esults reveal that the two steps of photoelectric transformation have diffe rent effect on the photosensitivity. The electron excitation energy occupie s the first position in the N,N'-substituted diimide derivatives, while the hole injection efficiency occupies the first position in the bisarylimidaz ole derivatives.