用Hirshfeld电荷预报取代苯胺的logP值  

Estimating LogP Value of Substituted Aniline by Hirshfeld Charge

作　　者：韦亮[1] 苏婉芬 罗海霞[1] 王赛龙[1] 罗寅辉 刘诗咏[1] 钟爱国[1] 

机构地区：[1]台州学院医药化工学院,浙江台州316000

出　　处：《当代化工》2015年第6期1219-1221,共3页Contemporary Chemical Industry

基　　金：浙江省大学生科技创新项目(新苗人才计划);项目号:2014R428015

摘　　要：用密度泛函活性理论与方法(DFT/B3LYP)及基组6-31+G(d,p),优化了20种苯胺及其取代苯胺分子的几何结构。结果发现,苯环胺基上N原子的Hirshfeld电荷值(HIR)与其实验油水分配系数(log P)值之间具有良好的线性相关性,普遍比其H原子拟合核静电势电荷(ESP)值以及自然电荷值(NBO)拟合的好。计算了20种未知log P值的取代苯胺化合物胺基的11N原子Hirshfeld电荷值,归入拟合出的最佳线性参数方程式,发现与商业软件ACD/Labs6.0预测得到的多取代苯胺及其衍生物分子的log P预测值非常接近,相对偏差(SD)小于±0.15%.Density functional theory DFT/B3LYP/6-31＋G（d,p） basis set was used to optimize the molecular structure of 20 kinds of aniline and substituted aniline. The results show that charge of N atom on the aniline amino （HIR） has well linear relationship with its experimental oil-water partition coefficient logP value. HIR parameters of 20 substituted aniline compounds with unknown logP value were calculated, HIR parameters were multi-substituted into the fitted linear parametric equation. The results show that calculated results are very close to substituted aniline logP value predicted by the popular software ACD-Labs 6.0.

关 键 词：密度泛函理论 自然原子轨道电荷 ACD—Labs 6.0 取代苯胺 LOGP 

分 类 号：O644.32[理学—物理化学]