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• W3065848552 endingPage "3772" @default.
• W3065848552 startingPage "3772" @default.
• W3065848552 abstract "Predicting the activities and properties of materials via in silico methods has been shown to be a cost- and time-effective way of aiding chemists in synthesizing materials with desired properties. Refractive index (n) is one of the most important defining characteristics of an optical material. Presented in this work is a quantitative structure–property relationship (QSPR) model that was developed to predict the refractive index for a diverse set of polymers. A number of models were created, where a four-variable model showed the best predictive performance with R2 = 0.904 and Q2LOO = 0.897. The robustness and predictability of the best model was validated using the leave-one-out technique, external set and y-scrambling methods. The predictive ability of the model was confirmed with the external set, showing the R2ext = 0.880. For the refractive index, the ionization potential, polarizability, 2D and 3D geometrical descriptors were the most influential properties. The developed model was transparent and mechanistically explainable and can be used in the prediction of the refractive index for new and untested polymers." @default.
• W3065848552 created "2020-08-24" @default.
• W3065848552 creator A5001278999 @default.
• W3065848552 creator A5028339532 @default.
• W3065848552 creator A5078567166 @default.
• W3065848552 date "2020-08-19" @default.
• W3065848552 modified "2023-10-06" @default.
• W3065848552 title "A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors" @default.
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• W3065848552 doi "https://doi.org/10.3390/molecules25173772" @default.
• W3065848552 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7503810" @default.
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• W3065848552 hasPublicationYear "2020" @default.
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