A Quantum‐Mechanical QSAR Model to Predict the Refractive Index of Polymer Matrices
2006; Wiley; Volume: 25; Issue: 10 Linguagem: Inglês
10.1002/qsar.200510203
ISSN1611-0218
AutoresAndrew J. Holder, Lin Ye, J. David Eick, Cecil C. Chappelow,
Tópico(s)Crystallography and molecular interactions
ResumoAbstract Refractive index (RI) is an important optical property for polymer matrices, especially when the color or tint of the cured material is of interest. This is certainly the case for dental restorative applications. In this work, results are presented for a quantitative–structure activity relationship derived from relevant semiempirical quantum mechanical information. This model predicts the RI for a wide variety of polymer matrices using representative structures of polymers, including resin components of several currently used dental restorative materials. The AM1 semiempirical method was used for calculations due to its speed and general reliability. Several structural subunits of the polymer chains were used for the QSAR analysis, but dimer moieties produced the best results for some 60 polymers. The final QSAR model was composed of a multilinear equation that featured the highest occupied molecular orbital – the lowest unoccupied molecular orbital gap and a polarizability index as the two descriptors best able to account for the variation in the data. The final model had R 2 =0.963, R 2 cv =0.959, F =740, and s 2 =0.0002. Other quality indicators for the correlation and the individual descriptors were within acceptable limits. The presence of electronically related descriptors is encouraging, as these are conceptually tied to the phenomenon of RI. The difference between a theoretically predicted value for poly(propylene oxide) and its monomer was 0.04, as compared to 0.09 from experimental data.
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