原子贡献法估算硅烷及硅氧烷的摩尔折射度  

The Molar Refraction Estimation of Silanes and Siloxanes by Atom Contribution Method

作　　者：程大海[1] 伍川[1] 董红[1] 武侠[1] 张引弟[1] 

机构地区：[1]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310012

出　　处：《杭州师范大学学报（自然科学版）》2013年第5期395-403,共9页Journal of Hangzhou Normal University(Natural Science Edition)

基　　金：浙江省公益技术应用研究资助项目(2011C21026);石油和化工行业科技指导计划资助项目(2011-07-06)

摘　　要：根据硅烷和硅氧烷的分子结构,利用原子贡献法考察了中心Si原子及与其相连接的不同原子(C、H、Cl、O)和官能团(苯基和碳碳双键)的摩尔折射度,以110种硅烷和硅氧烷折射率和密度实验数据对建立的摩尔折射度估算方程进行了关联,利用SPSS 19.0软件对摩尔折射度方程组进行了拟合,得到上述原子和官能团的摩尔折射度数值,110种化合物摩尔折射度计算值与文献值之间的总体平均绝对误差、平均相对误差及均方根误差分别为0.227cm3.mol-1、0.433%及0.369cm3·mol-1,为已知结构有机硅新化合物折射率的预测或特定折射率有机硅化合物的设计合成提供了依据.The molar refraction of the central Si atom and different atoms （C, H, O, C1） as well as or functional groups （phenyl group and C=C double bond） that directly connected with the central Si atom in silane or siloxane molecules was investigated by atom contribution method. The molar refraction values and density experimental data of 110 kinds of silanes and siloxanes were used to correlate with the established estimation formula of molar refraction. The equation set of molar refraction was fitted by SPSS 19.0 software and the values of molar refraction of each studied atoms and groups were estimated. The overall mean absolute error, the mean relative error and the root-mean-square deviation between the estimated and calculated values of the molar refraction of 110 kinds of chemicals were 0. 227 cm3. mo1-1 , 0. 433% and 0. 369 cm3·mol-1 , respectively. The results are beneficial to the prediction of the refractive index of the novel silicone compounds with known structure or the design and synthesis of the novel silicone compounds with specific refractive index.

关 键 词：原子贡献法 摩尔折射度 硅烷 硅氧烷 估算 

分 类 号：O642.1[理学—物理化学]