期刊
JOURNAL OF CHEMICAL AND ENGINEERING DATA
卷 55, 期 11, 页码 5388-5393出版社
AMER CHEMICAL SOC
DOI: 10.1021/je100885f
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资金
- Ministerio de Educacien of Spain [P.P. 0000 421S 14006]
Density functional theory (DFT) calculations were carried out in the prediction of the refractive index (n) of different 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), molecular average polarizabihty (alpha), heat capacity at constant volume (C-V), and the most positive net atomic charge on hydrogen atoms in a molecule (e) were used to build a general quantitative structure-property relationship (QSPR) model for the refractive index. The proposed model gives the mean error of prediction of 1.048 % for the validation set.
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