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

• Published in: Journal of computational chemistry Vol. 28; no. 14; pp. 2336 - 2341
• Main Authors: Yu, Xinliang, Yi, Bing, Wang, Xueye
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.11.2007; Wiley Subscription Services, Inc
• Subjects: Chemistry; Density; DFT; polymer; Polymers; QSPR; quantum chemical descriptors; refractive index; Theory
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.20752

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 ELUMO, the molecular average polarizability α, the heat capacity at constant volume Cv, 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. © 2007 Wiley Periodicals, Inc. J Comput Chem 2007