A quantitative structure-property relationship study for refractive indices of conjugated polymers

作者：Gao Jiangang; Xu Jie^*; Chen Biao; Zhang Qijin

来源：Journal of Molecular Modeling, 2007, 13(5): 573-578.

DOI：10.1007/s00894-007-0180-0

• conjugated polymers
• molecular descriptors
• QSPR
• refractive index

The quantitative structure-property relationship (QSPR) study was performed between descriptors representing the molecular structures and refractive indices for a set of 35 pi-conjugated polymers. A seven-descriptor correlation was developed for the prediction of refractive indices with R = 0.936 and s = 0.028 by stepwise multilinear regression analysis. The average relative error for the calculation of refractive indices was 1.022%. The stability of the proposed model was validated using leave-one-out cross-validation and randomization experiments. Since the model requires only molecular descriptors derived solely from the repeating unit structures of conjugated polymers, it has better predictive capability comparing with the existing group-contribution methods.

• 出版日期2007-5
• 单位中国科学技术大学; 武汉纺织大学