A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors
![Thumbnail](/ir/bitstream/handle/10365/32072/LURA-2021.jpg?sequence=6&isAllowed=y)
Author/Creator
Ngongang, Marvellous
Erickson, Meade E.
Rasulev, Bakhtiyor
More Information
Show full item recordView/ Open
Abstract
In silico methods is a cost- and time-effective way to synthesize materials. Refractive index (n) is an important
characteristic of an optical material. This work contains a quantitative structure–property relationship (QSPR)
model that was developed to predict the (n) of 262 polymers collected from various sources. Several models were
created, where a four-variable model showed the best predictive performance. The best model’s predictability was
validated using the leave-one-out technique, external set, and y-scrambling methods. For (n), ionization potential,
polarizability, 2D and 3D geometrical descriptors were the most influential. The model can be used to predict (n)
for untested polymers.