Prediction of refractive index of vinyl polymers by using density functional theory
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 molecula...
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Published in | Journal of computational chemistry Vol. 28; no. 14; pp. 2336 - 2341 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Hoboken
Wiley Subscription Services, Inc., A Wiley Company
15.11.2007
Wiley Subscription Services, Inc |
Subjects | |
Online Access | Get full text |
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Summary: | 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 |
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Bibliography: | http://dx.doi.org/10.1002/jcc.20752 ark:/67375/WNG-BL8K8RMB-9 Scientific Research Fund of Hunan Institute of Engineering istex:67BF78BAADB8B7A48A11C95F984C6073913E4376 Scientific Research Fund of Hunan Provincial Education Department ArticleID:JCC20752 Natural Science Foundation of Hunan Province ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 0192-8651 1096-987X |
DOI: | 10.1002/jcc.20752 |