Refractive indices of diverse data set of polymers: A computational QSPR based study

• Published in: Computational materials science 2017-09, Vol.137 (C), p.215-224
• Main Authors: Jabeen, Farukh, Chen, Min, Rasulev, Bakhtiyor, Ossowski, Martin, Boudjouk, Philip
• Format: Article
• Language: English
• Subjects: Environmental stability; Materials Science; Physico-chemical property; Polymers; QSPR; Refractive index
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.05.022

[Display omitted] •A new QSPR model was developed to predict refractive indices for a diverse set of organic polymers.•For refractive index, polarizability and sp2 carbon atoms were very influential.•Four virtual libraries of polymers were designed and their RI values were predicted using the model. In silico prediction of physico-chemical characteristics of materials has become an important tool in modern chemist’s arsenal to design functional materials with desired properties. Here a QSPR model was developed for prediction of refractive indices (n) in a diverse set of organic polymers. Theoretical descriptors used in the model were generated from the structure of the repeating units of the polymers. A four–variable model was developed for prediction of refractive indices with R2=0.932 and Q2LOO=0.914. The predictive ability and robustness of the proposed model was validated using various methods, including cross-validation and y-randomization experiments. The R2ext for the test set was found to be 0.882, which confirms the statistical significance of the model. For refractive index, the polarizability and sp2 hybridized carbon atoms were the most influential properties. In addition, four small virtual libraries of the novel polymers were designed and their n values were predicted using the developed model.