摘要
利用C—O键上C原子电荷QC和分子所含C原子个数N作为醇分子结构描述符对其沸点Tb、在水中的溶解度SW及辛醇/水分配系数(Kow)进行了QSPR研究.QC的计算采用Chemoffice 8.0中的MOPAC-AM1量子化学法,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Tb,-lgSW,lgKow都随分子所含C原子数N的增加而增加,随着C—O键上C原子电荷QC的增大而减小,复相关系数均在0.99以上.MOPAC-AM1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 AM1 method included in Chem 3D package with job. The calculated mulliken atomic charge （Qc） of carbon atoms on C-O bond and the number of carbon atoms of alphatic alcohols are used as the structural descriptors for aIcohols 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 Tb, - lgSw and lg Kow of aliphatic alcohols concemed increased with the increase of the number （N） of carbon atoms,and decreased with the increase of Qc,the duplicate regression coefficients exceed 0.99. The carbon atomic charge （Qc） on C-O bond calculated by AM1 method was shown to be superior to molecular connectivity index for evaluating solubility of the allphatic alcohols.
出处
《分子科学学报》
CAS
CSCD
2008年第5期353-356,共4页
Journal of Molecular Science
