摘要
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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1998年第6期557-561,共5页
Acta Physico-Chimica Sinica
基金
浙江省自然科学基金
关键词
构效关系
光敏性
结构
方酸衍生笺
Bis(4-dimethylaminophenyl)s Quantatitive Structrue-activity Relation ship, Photosensitivity, Bis(4-dinlethylamino-2,6-difluorophenyl)squaraine
