| 基团贡献法预测硅烷及硅氧烷的折射率 |
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| 引用本文： | 程大海,伍川,董红,武侠,张引弟.基团贡献法预测硅烷及硅氧烷的折射率[J].杭州师范学院学报(自然科学版),2014(2):113-122. |
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| 作者姓名： | 程大海 伍川 董红 武侠 张引弟 |
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| 作者单位： | 杭州师范大学有机硅化学及材料技术教育部重点实验室,浙江 杭州311121 |
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| 基金项目： | 杭州市社会发展科研攻关专项（20130533816）;石油和化工行业科技指导计划资助项目（2011-07-06）. |
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| 摘 要： | 基于基团贡献法对110种硅烷和硅氧烷分子进行拆分，分别以摩尔折射度和摩尔体积文献计算值与模型预测值之间的最小残差平方和为目标函数，采用最优化组合算法回归得到各官能团的摩尔折射度和摩尔体积，考察了化合物摩尔折射度、摩尔体积和折射率估算值与文献值之间的偏差，结果表明计算值和文献值接近，确定的各官能团的摩尔折射度和摩尔体积数值可用于有机硅化合物和聚合物折射率的预测和估算。
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| 关 键 词： | 基团贡献法 摩尔折射度 摩尔体积 折射率 硅烷 硅氧烷 |
Prediction for the Ref ractive Index of Silane and Siloxane by Group Contribution Method |
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| CHENG Dahai,WU Chuan,DONG Hong,WU Xia,ZHANG Yindi.Prediction for the Ref ractive Index of Silane and Siloxane by Group Contribution Method[J].Journal of Hangzhou Teachers College(Natural Science),2014(2):113-122. |
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| Authors: | CHENG Dahai WU Chuan DONG Hong WU Xia ZHANG Yindi |
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| Institution: | (Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 311121, China) |
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| Abstract: | 110 kinds of silane and siloxane chemicals have been divided into 10 kinds of basic group structure based on the group contribution method .Taking the minimum residual sum of squares between the literature value of molar fraction as well as molar volume and the model predicted value as the objective functions respectively ,the molar fraction and molar volume of each group are obtained by optimal combination algorithm .The values of molar refraction ,molar volume and refractive index of each compound are estimated ,and the deviations between the estimated values and literature values are investigated and compared .The results indicate that deviations are small ,which proves that the estimated molar refraction and molar volume of each group can be beneficial to the prediction and estimation for the refractive index of silane or siloxane with determined structure . |
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| Keywords: | group contribution method molar refraction molar volume refractive index silane siloxane |
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