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采用AM1半经验算法,计算了多氯联苯(PCBs)所有209种可能分子结构的6种量子化学参数——分子平均极化率(α)、偶极距(μ)、分子最高占据轨道能(E_(homo))、分子最低未占据轨道能(E_(lumo))、分子中氢原子的最正形式电荷(qH~+)和分子中原子的最负形式电荷(q~-);在此基础上依据理论线性溶解能相关模型(TLSER),通过正向逐步多元线性回归方法建立了PCBs气相色谱保留值参数(RRT)和两种理化性质——水溶解度(-logSw)、正辛醇/水分配系数(logK_(ow))的定量预测方程。检验结果表明;方程相关性显著,精度较高,物理意义明确。
Six quantum chemical parameters of all 209 possible molecular structures of polychlorinated biphenyls (PCBs) were calculated using the AM1 semi-empirical algorithm - the average molecular polarizability (α), the dipole moment (μ), the highest occupied molecular orbital energy The lowest unoccupied molecular orbital energy (E_ (homo)), the lowest unoccupied molecular orbital energy (E_ (lum)), the most formal charge (qH ~ +) of a hydrogen atom in a molecule, Based on the theoretical TLSER model, the gas chromatography retention parameter (PCB) parameters (RRT) and two physicochemical properties-water solubility (-logSw) were established by the forward stepwise multiple linear regression method. / Water partition coefficient (logK_ (ow)) of the quantitative prediction equation. The test results show that the equation has significant correlation, high precision and clear physical meaning.