| 应用QSPR方法计算单烯烃和二烯烃的摩尔体积 |
| |
| 引用本文： | 冯瑞英,戈琳.应用QSPR方法计算单烯烃和二烯烃的摩尔体积[J].商丘师范学院学报,2000,16(6):76-79. |
| |
| 作者姓名： | 冯瑞英 戈琳 |
| |
| 作者单位： | [1]洛阳市第一高级中学,河南洛阳 [2]洛阳师范学院化学系,河南洛阳 |
| |
| 摘 要： | 根据分子结构的特点，用距离矩阵和染色矩阵表征分子中基团的特性和连接性，通过探讨单烯烃和二烯烃的摩尔体积与分子结构间的定量关系，发展一种直接根据分子结构计算单烯烃和二烃烃摩尔体积的方法，该方法将基团贡献法和拓扑方法有机地结合在一起，具有基团贡献法适用范围和拓扑方法计算结果可靠的特点，对２１８种单烯烃和二烯烃（Ｃ５至Ｃ４０）的计算结果表明，摩尔体积计算值与实验值的一致性令人满意，平均误差０．５２％。
|
| 关 键 词： | 单烯烃 二烯烃 摩尔体积 拓扑指数 分子结构 |
Calculating the molar volume of monoolefins and diolefins using the quantitative structure property relationship |
| |
| FENG Run ying ,Green King.Calculating the molar volume of monoolefins and diolefins using the quantitative structure property relationship[J].Journal of Shangqiu Teachers College,2000,16(6):76-79. |
| |
| Authors: | FENG Run ying Green King |
| |
| Institution: | FENG Run ying 1,Green King 2 |
| |
| Abstract: | Based on characteristics and connectivity of the groups in molecules,a method which combined the group contribution method and topological method together was developed,and can be used to calculate the molar volume of monoolefins and diolefins from molecular structure.The calculated results show that the calculated molar volume of a monoolefins and diolefins were in good agreement with the experimental data,and the mean relative deviation was 0.52% for 218 monoolefins and diolefins,and had advantages over the group contribution method. |
| |
| Keywords: | monoolefins diolefins molar volume topological index molecular structure quantitative structure property relationship |
| 本文献已被 CNKI 维普 等数据库收录！ |
