| 预测烷烃折光指数的新方法--基团键贡献法 |
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| 引用本文： | 王克强,孙献忠,李勤. 预测烷烃折光指数的新方法--基团键贡献法[J]. 宝鸡文理学院学报(自然科学版), 2000, 20(2): 121-125 |
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| 作者姓名： | 王克强 孙献忠 李勤 |
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| 作者单位： | 1. 洛阳师范高等专科学校,化学系,河南,洛阳,471022
2. 河南省医药学校,河南,开封,475001 |
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| 摘 要： | 根据分子结构的特点，通过用染色矩阵和妆矩阵对分子结构进行矩阵化表征，发展了一种根据分子结构信息预测烷烃折光指数的新方法－基团键贡献法。该方法将基团贡献法和化合键贡献法有机的结合在一起，既考虑分子中基团的特性，又考虑基团之间的边接性（化合键），具有基团贡献法和化学键贡献法的特点。对５４８种烷烃的计算结果表明，折光指数预测值十分接近实验值，平均误差０．０７９％，进上步将该方法推广对聚乙烯、聚丙烯、聚１
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| 关 键 词： | 结构性能关系 预测 基团键贡献法 折光指数 烷烃 |
A new method for predicting the refractive indexes of alkane from the information of molecular structures--the group bond contribution method |
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| WANG Ke-qiang,SUN Xian-zhong,LI Qin. A new method for predicting the refractive indexes of alkane from the information of molecular structures--the group bond contribution method[J]. Journal of Baoji College of Arts and Science(Natural Science Edition), 2000, 20(2): 121-125 |
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| Authors: | WANG Ke-qiang SUN Xian-zhong LI Qin |
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| Affiliation: | WANG Ke qiang 1,SUN Xian zhong 1,LI Qin 2 |
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| Abstract: | Based on the characteristics of molecular structure,dyeing matrixes and adjacent matrixes are used to characterize molecular structure,and a new method,the group bond contribution method,is developed to predict the refractive indexes of alkane from the information of molecular structures.The calculated results show that the predicted values of refractive indexes are in good agreement with the experimental data,the mean relative deviation is 0.079% for 658 alkane.The new method has an advantage over the group contribution method,which is widely used at present. |
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| Keywords: | structure property relationship predicting method group bond group bond contribution method refractive index alkane |
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