作　　者： ; ;

机构地区： 东华理工大学化学生物与材料科学学院应用化学系

出　　处： 《计算机与应用化学》 2003年第3期299-301,共3页

摘　　要： 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。 Quantitative structure-property relationships for estimating aqueous solubility of aliphatic alcohols at 298 K were developed based on multiple linear regression. The molecular descriptore such as Ehomo,Elumo and atomic charge were obtained from ab initio molecular orbital theory. All the geometric parameters of aliphatic alcohols have been fully optimized on HF/6 - 31g(d) level with G98W program on P4 computer. The carbon atomic charge(Qc) on C-O bond described the structural differences among the isomers of aliphatic alcohols and was easy to obtain . The multiple linear regression equations have showed that both -lgSw and lgKow, of aliphatic alcohols under study increased with the increase of the number ( N) of carbon atoms, and decreased with the increase of the carbon atomic charge (Qc) on C-O bond, the duplicate regression coefficients exceed 0.99. The carbon atomic charge (Qc) on C-O bond via ab initio calculation was shown to be superior to connectivity index.

关 键 词： 脂肪醇 多元线性回归技术 定量结构 性质关系 从头算 分子轨道理论 量子化学

领　　域： [理学] [理学] [理学] [理学]