物理化学学报 >> 1998, Vol. 14 >> Issue (06): 557-561.doi: 10.3866/PKU.WHXB19980615

研究简报 上一篇    下一篇

方酸衍生物的光敏性与结构关系的理论研究

黄忠平, 潘锦红, 蔡国强, 俞庆森, 林瑞森   

  1. 浙江大学化学系,杭州 310027
  • 收稿日期:1997-09-12 修回日期:1997-12-09 发布日期:1998-06-15
  • 通讯作者: 黄忠平

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

Huang Zhong-Ping, Pan Jin-Hong, Cai Guo-Qiang, Yu Qing-Sen, Lin Rui-Sen   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:1997-09-12 Revised:1997-12-09 Published:1998-06-15
  • Contact: Huang Zhong-Ping

关键词: 双(4-二双胺基苯基)方酸, 定量构效关系, 光敏性, 双(4-二甲胺基-2,6-二氟苯基)方酸

Abstract:

 The geometries of bis(4-dimethylaminophenyl)squaraine 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 ΔET-GOX (the difference of the oxidation potential of charge-transporting material (CTM) and charge-generating material (CGM)), between lgE0.5 and ΔET-G (the difference of the HOMO energy of CGM and CTM) have been studied respectively by the least square fitting method. The result indicates that Eox and EH exhibit certain linearity (r=0.883), the correlation coefficient of lgE0.5 and ΔET-G (r=0.980) is greater than that of lgE0.5 and ET-GOX (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.

Key words: Bis(4-dimethylaminophenyl)squaraine, Quantatitive Structrue-activity Relationship, Photosensitivity, Bis(4-dimethylamino-2,6-difluoropheny)squaraine