Monomer Design of Polymer Materials with High RefractiveIndex and High Glass Transition Temperature

Abstract

In this study, we focused on refractive index (RI) and glass transition temperature (Tg) as polymer properties. Physical property estimation models were constructed using a polymer database between molecular descriptor X calculated from chemical structures of monomers and physical properties of the polymers obtained by polymerizing the monomers. The constructed models were used to design new chemical structures of monomers, with which polymers with high RI and high Tg could be polymerized. We discussed pretreatment methods of monomer structures, molecular descriptors and regression analysis methods, and then, the most predictive models for RI and Tg could be obtained when free bonds were replaced with carbon atom, molecular descriptors were calculated with RDKit, and regression models were constructed with support vector regression. After generating virtual chemical structures by breaking of retrosynthetically interesting chemical substructure (BRICS) and evaluating the reliability of estimated values with applicability domain of the models, RI and Tg were estimated using the models. As a result, it was confirmed that various chemical structures could be obtained, and there were chemical structures with high estimated RI and Tg values. We hope that the proposed method will accelerate the development of polymer materials with multiple target physical properties.