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.
出处
《当代化工》
CAS
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
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
Density functional theory
Natural atomic orbitals charge
Comparative analysis with ACD-Labs 6.0
Substituted anilines
LogP value
