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基于多元线性回归技术发展了对脂肪醇在298K下的水溶性作出精确估计的定量结构—性质关系。通过从头算分子轨道理论得到描述脂肪醇分子的结构描述符,如E_(homo),E_(humo)和 C—O键上碳原子电荷Q_C。在HF/6-31g(d)水平下对脂肪醇分子进行全几何参数优化从头算。Q_C容易获取,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-lgS_w、lgK_(ow)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Q_c的增大而减小,复相关系数均在0.99以上。从头算所得的量化参数Q_C用于与脂肪醇的水溶解性关联优于分子连接性指数。
Based on multivariate linear regression techniques, a quantitative structure-property relationship was developed that accurately estimated the water solubility of fatty alcohols at 298K. Structural descriptors describing fatty alcohol molecules such as homo, humo and carbon charge Q_C on C-O bonds are obtained by ab initio molecular orbital theory. In the HF / 6-31g (d) level for the whole geometry optimization of fatty alcohol molecules ab initio. Q_C is easily accessible and characterizes the structural differences between alcohol molecule isomers. Multiple regression analysis showed that the -lgS_w and lgK_ ow of alcohol molecules increased with the increase of the number of carbon atoms N in the molecule and decreased with the increase of the charge Q_c of the carbon atom on the C-O bond. The complex correlation coefficient All above 0.99. The ab initio quantization parameter Q_C was used to correlate with the water solubility of fatty alcohols over the molecular connectivity index.