摘要
以线性溶解能关系(LSER)理论为基础推导出一种理论线性溶解能关系(TLSER)模型.采用量子化学PM3算法,计算了部分卤代芳烃的分子平均极化率(α)等参数,并成功地应用于部分卤代芳烃正辛醇/空气分配系数(K_∞)的拟合与预测.研究表明,极化率是影响这些卤代芳烃的K_∞值的唯一参数,K_∞值随着极化的增大而增大.
On the basis of the linear solvation energy relationships (LSERs), a theoretical linear solvation energy relationship (TLSER) model was deduced. PM3 hamiltonian was used to compute descriptors of some halogenated aromatic hydrocarbons, such as pola-rizability, dipole, etc. The obtained TLSER model was successful in pridicting and fitting n-octanol/air partition coefficients of the halogena ed arlmatic hydrocarbons. The results showed that the polarizability was the only factor that affects values of Koa. The greater the polarizability, the greater is the Koa.
出处
《环境化学》
CAS
CSCD
北大核心
1997年第3期215-219,共5页
Environmental Chemistry
基金
国家自然科学基金资助项目
关键词
卤代芳烃
正辛醇
空气分配系数
LSER
theoretical linear solvation energy Relationship, halogenated aromatic hydrocarbons, n-octanol/air partition coefficients.
