单参数法估算取代苯胺的pK_b值  

Estimation of pK_b Value of Substituted Aniline by Single-parameter Method

作　　者：范强[1] 闫华[1] 金燕仙[1] 罗海霞[1] 饶卫东[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》2014年第2期165-167,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:2014326

摘　　要：用密度泛函理论方法 DFT/B3LYP与基组6-31+G(d,p),优化了15种苯胺和取代苯胺分子结构,发现苯环氨基上氢原子的自然原子轨道电荷(NBO)值与其实验碱式电离平衡常数(pKb)值之间具有良好的线性相关性,普遍比其原子核静电势电荷(ESP)值拟合较好.计算了17种未知pKb值的取代苯胺化合物的NBO参数,代入拟合出的线性参数方程,发现与流行软件ACD-Labs 6.0检索得到的取代苯胺的pKb实验值非常接近,相对误差(SD)小于±0.1%。Density functional theory DFT/B3LYP/6-31＋G（d,p） basis set were used to optimize the molecular structure of 15 kinds of aniline and substituted aniline, it’s found that the natural bond orbital （NBO） charge value of the hydrogen atom on the aniline amino has good linear relativity with its experimental basic ionization equilibrium constant pKb value, generally has better fitting result than its charge value of the electrostatic potential （ESP）. NBO parameters of 17 substituted aniline compounds with unknown pKb values were calculated, and they were multi-substituted into the fitted linear parametric equation, it was found that the computed results were very close to substituted aniline pKb value obtained 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比较分析 取代苯胺 pKb值 COMPARATIVE analysis with ACD-Labs 6 0 

分 类 号：O644.32[理学—物理化学]