多取代苯胺溶解度和电离常数的单参数预测  

Theoretical Prediction of the Solubility and Ionization Constants of Aniline

作　　者：王炎[1] 裴诗恩 叶余原[1] 黄恩玲 

机构地区：[1]台州学院,浙江台州318000

出　　处：《当代化工》2016年第2期229-230,237,共3页Contemporary Chemical Industry

基　　金：国家级大学生创新训练计划项目;项目号:201510350015

摘　　要：采用DFT理论方法与基组B3LYP/3-21+G,模拟了10种单取代苯胺分子的骨架结构。计算了其苯胺环上氮和氢原子的自然轨道电荷(NBO)和密立根电荷(Mul)值。结果发现,该电荷值与其实验溶解度系数(pK_s)和实验电离平衡常数(p Ka)值间有好的单参数关联性。另外还计算了10个多取代基的苯胺分子的氮和氢原子的自然轨道电荷和密立根电荷参数,使用拟合出的两线性方程,结果显示新方法预测值与ACD/Labs方法得到的多取代苯胺分子的pK_a/pK_s值接近。Using Gaussion 09 W software, the molecular structures of 10 kinds of aniline and its substituted aniline were simulated by using density functional method; Atomic charge NBO and Mulliken charge Mul of N and H atoms on aniline ring of polysubstituted aniline compounds were calculated. The results show that the charge has good single parameter correlation with experimental solubility coefficient p Ks and experimental ionization equilibrium constant p Ka.Quantified NBO/ Mulliken parameters were used to calculate unknown p Ka value and unknown p Ks value, two linear fitting of substitution of single parameter equation was carried out. The results show that and p Ka/p Ks predictive values obtained by the new method are close to those obtained by popular software ACD labs 6.0.

关 键 词：密度泛函理论 苯胺 原子电荷 

分 类 号：O644.32[理学—物理化学]