方酸衍生物的光敏性与结构关系的理论研究

量子化学方法早已成功地运用于探索药物分子的定量构效关系（QSAR）[1，2]，然而通过查阅近十几年的CA，发现用该方法进行有机光导材料（OPC）的QSAR研究工作甚少［3，4］．据推测，造成这种情况的原因是，影响OPC的光导性能的因素太多．例如，化合物的纯度、电行产生层（CGL）厚度、电行产生材料（CGM）与高分子粘结剂的配比、颗粒大小、结晶度、堆积方式、从CGL到电荷传输层（CTL）的空穴注人效率等．这么多的影响因素无疑是量子化学方法研究OPC的难点．随着大量OPCat合成出来及OPC研究的逐步深入，采用量子化学方法探讨化…

Study on the structure-Photosensitivity Relationship of Bis(4-dimethylaminophenyl)squaraine Derivatives

The geometries of bis(4-dimethylaminophenyl)sqraine and its N and C-2 derivatives have been obtained by AMl and Gaussian 92.The relationship between their photosensitivties and geometries has been studied respectively. The linear relationships between oxidation Potential (Eox) of compounds 1-6 and their HOMO energy (EH), between the Photosensitivity (lgE0.5) of compound 1-5 and and the difference of the oxidaton potential of charge-transporting material (CTM) and charge-generating material (CGM ), between lgET-G (the difference of the HOMO energy of CGM and CTM) have beed studied respectively by the least square fiiting method. The result indicates that Eox and EH exhibit certain linearity (r=0.883), the correlation coefficient of lgEO.5 and ET-G (r=0.980) is greater than that of lgE0.5 and E (r=0.883). It is concluded that the method of calculating the HOMO energy is better than that of detecting the oxidation potential during the study of QSAR of bis(4-dimethylaminophenyl)and its C-2 derivatives. According to the linear relationship obtained by AM1,bis(4-dimethylamino-2,6-fluorophenyl)squaraine has good photosensitivty.