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Prediction of refractive index of vinyl polymers by using density functional theory

✍ Scribed by Xinliang Yu; Bing Yi; Xueye Wang

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
143 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Density functional theory (DFT) calculations were carried out in the prediction of refractive index (n) of vinyl polymers at the B3LYP/6‐31G(d) level. A set of quantum chemical descriptors calculated from monomers of polymers, the energy of the lowest unoccupied molecular orbital E~LUMO~, the molecular average polarizability Ξ±, the heat capacity at constant volume C~v~, and the most positive net atomic charge on hydrogen atoms in a molecule q^+^, were used to built a general quantitative structure‐property relationship (QSPR) model for refractive index. The proposed model gives the mean error of prediction 1.048% for the validation set, and has better prediction ability than the existing model. Β© 2007 Wiley Periodicals, Inc. J Comput Chem 2007

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