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 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.展开更多
文摘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.
