A quantitative structure-property relationship study for refractive indices of conjugated polymers.
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.
Gao
Jiangang
J
Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, Anhui, People's Republic of China.
Xu
Jie
J
Chen
Biao
B
Zhang
Qijin
Q
D004355:Drug Stability; D037741:Fullerenes / Q000737:chemistry; D008027:Light; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D009943:Organophosphorus Compounds / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012031:Refractometry; D012542:Scattering, Radiation
D037741:Fullerenes; D046911:Macromolecular Substances; D009943:Organophosphorus Compounds; D011108:Polymers