摘要
利用C—O键上碳原子电荷QC和分子所含碳原子个数N作为醇分子结构描述符,对其溶解度及辛醇/水分配系数(Kow)进行了QSPR研究.QC的计算采用G98W程序包中的PM3方法,容易获取,它表征了醇分子同分异构体之间的结构差异.多元回归分析结果表明醇分子的 lgSw、lgKow都随分子所含碳原子数N的增加而增加,随着C—O键上碳原子电荷QC的增大而减小,复相关系数均在0.99以上.PM3方法计算的量化参数QC用于与脂肪醇的水溶解性关联优于分子连接性指数.
The geometrical optimization of aliphatic alcohols was performed using PM3 method included in G98W package with job control #p PM3 opt freq scf(conver=9). The calculated mulliken atomic charge (Q_C) of carbon atoms on C-O bond and the number of carbon atoms of alphatic alcohols are used as the structural descriptors for alcohols molecules. Q_C described the structural differences among the isomers of aliphatic alcohols and was easy to obtain. The multiple linear regression equations showed that both -lgS_w and lgK_(ow) of aliphatic alcohols concerned increased with the increase of the number (N) of carbon atoms, and decreased with the increase of Q_C, the duplicate regression coefficients exceed 0.99. The carbon atomic charge (Q_C) on C-O bond calculated by PM3 method was shown to be superior to molecular connectivity index for evaluating solubilities of the aliphatic alcohols.
出处
《科技通报》
北大核心
2004年第5期388-391,共4页
Bulletin of Science and Technology
基金
江西省自然科学基金资助项目(0120019)
东华理工学院院长基金资助项目(DY0433)
