期刊
QSAR & COMBINATORIAL SCIENCE
卷 25, 期 10, 页码 905-911出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200510203
关键词
computational chemistry; optics; semiempirical calculations; structure-activity relationships; structure-property relationships
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-cv(2) = 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据