| 链烷含氧衍生物的沸点和分子参数的QSPR研究 |
| |
| 引用本文： | 李良超,梁孝锡,向晨,方宵.链烷含氧衍生物的沸点和分子参数的QSPR研究[J].原子与分子物理学报,2009,26(2). |
| |
| 作者姓名： | 李良超 梁孝锡 向晨 方宵 |
| |
| 作者单位： | 浙江省固体表面与反应化学重点实验室浙江师范大学化学系,金华,321004 |
| |
| 基金项目： | 浙江省属高校材料化学与物理重中之重学科、浙江师范大学引进人才基金 |
| |
| 摘 要： | 近年来分子的物理化学性质与其结构之间的相关性是热门研究领域之一,其中拓扑指数方法越来越受到重视并获得广泛应用. 本文用分子参数,即主原子数(N)、主链主原子数(N')、相对电负性(Xr)和取代参量(P)建立了一个定量预测链烷含氧衍生物沸点的数学模型.337个化合物计算值与相应的文献值都非常吻合,相关系数均大于0.9950,平均绝对误差小于3 ℃,平均相对误差小于1.5 %. 计算结果表明分子参数法的物理意义明确、操作简单,是进行定量构效相关(QSPR)研究的一种简便可行的方法.
|
| 关 键 词： | 链烷含氧衍生物 物理化学性质 分子参数 |
QSPR studies on boiling points and molecular parameters of alkane oxo-derivatives |
| |
| LI Liang-Chao,LIANG Xiao-Xi,XIANG Chen,FANG Xiao.QSPR studies on boiling points and molecular parameters of alkane oxo-derivatives[J].Journal of Atomic and Molecular Physics,2009,26(2). |
| |
| Authors: | LI Liang-Chao LIANG Xiao-Xi XIANG Chen FANG Xiao |
| |
| Abstract: | Correlation studies on the structures and physico-chemical properties of molecules is one of the popular research fields in recent years. Topological index method is getting more and more significant and useful among these researches. A quantitative mathematics model for estimating boiling points of alkane Oxo-derivatives was established by using molecule parameters such as main atomic numbers (N), main atomic numbers on the backbone chain (N′), relative electrogrativity (Xr), substituting parameter (P) in this paper. The predicted values were in good agreement with those of the literature. All the correlation coefficients R were more than 0.9950, the average absolute deviation was smaller than 3℃, and the mean relative error was smaller than 1.5% for 377 compounds.The calculated results indicated that this method was simple and valid for QSPR studies with advantages of easy computation and clear physical significance. |
| |
| Keywords: | QSPR alkane oxo-derivatives physico-chemical property molecule parameter QSPR |
| 本文献已被 万方数据 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
|
点击此处可从《原子与分子物理学报》下载全文 |
|
