A Quantum‐Mechanical QSAR Model to Predict the Refractive Index of Polymer Matrices
A Quantum‐Mechanical QSAR Model to Predict the Refractive Index of Polymer Matrices
复制标题
预测聚合物基体折射率的量子力学 QSAR 模型
DOI：
10.1002/qsar.200510203
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
C. Chappelow
中科院分区：
文献类型：
--
作者：
A. Holder;Lin Ye;J. Eick;C. Chappelow
折射率 (RI) 是聚合物基体的重要光学特性，尤其是当对固化材料的颜色或色调感兴趣时。牙科修复应用当然就是这种情况。在这项工作中，提出了从相关半经验量子力学信息导出的定量结构活性关系的结果。该模型使用聚合物的代表性结构（包括几种当前使用的牙科修复材料的树脂成分）预测各种聚合物基质的 RI。由于其速度快且总体可靠，AM1 半经验法被用于计算。聚合物链的多个结构亚基用于 QSAR 分析，但二聚体部分对约 60 种聚合物产生了最佳结果。最终的 QSAR 模型由一个多线性方程组成，该方程具有最高占据分子轨道 - 最低未占据分子轨道间隙和极化指数作为最能解释数据变化的两个描述符。最终模型的R 2 =0.963、R 2 cv =0.959、F=740、s 2 =0.0002。相关性和个体描述符的其他质量指标均在可接受的限度内。电子相关描述符的出现令人鼓舞，因为这些描述符在概念上与 RI 现象相关。聚环氧丙烷与其单体的理论预测值之间的差异为 0.04，而实验数据的差异为 0.09。
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.
影响因子：
5
作者：
Lovell, LG;Lu, H;Bowman, CN
通讯作者：
Bowman, CN