陕西科技大学学报（自然科学版）2012，Vol.30Issue(5)：50-52,61,4.
部分非共轭聚合物折射率定量结构性质关系研究
QSPR study on part of the refractive index of the polymer
摘要
Abstract
Study on quantitative structure-property relationship of part of the unconjugated polymers would be important in researching for polymers. The molecular electronegativity-interaction vector(MEIV) was used to describe the chemical structures of 121 polymers. To study the molecular structure in forecasting of the refractive index of unconjugated polymers, the multiple linear regression models were created with variable screening by the step-wise multiple regression technique and statistics. Then the models examined by both internal and external validation on their stability. The correlation coefficients of the built models, leave-one-out (LOO) cross-validation and predicted values versus experimental ones of external samples are 0. 916, 0. 884 and 0. 923. Satisfactory results showed that information related to activity of unconjugated polymers could preferably be expressed by ME1V.关键词
定量结构性质关系/分子电性作用矢量/非共轭聚合物/折射率Key words
quantitative structure-property relationship (QSPR) / molecular electronegativity-interaction vector (MEIV)/ unconjugated polymers/ refractive index分类
化学化工引用本文复制引用
仝建波,徐夏梦,陈洋,程芳玲,杜经武..部分非共轭聚合物折射率定量结构性质关系研究[J].陕西科技大学学报（自然科学版）,2012,30(5):50-52,61,4.基金项目
陕西省教育厅科研计划项目(12JK0629,11JK0602) （12JK0629,11JK0602）
榆林市科技计划项目 （）
陕西科技大学研究生创新基金项目 （）
国家自然科学基金项目(21275094) （21275094）
陕西省科技厅科技计划项目(2011K07-13) （2011K07-13）
陕西省轻化工助剂重点实验室科技计划项目(11JS022) （11JS022）
咸阳市科研计划项目(2011K09-09) （2011K09-09）
陕西科技大学自然科学基金项目(ZX11-15) （ZX11-15）
