摘要
用密度泛函理论(DFY)和B3LYP/3—21G基组,优化了24种已知取代吡啶类分子结构,发现吡啶环上氮原子的自然原子轨道电荷(NBO)值与其实验电离常数(10gK)值和正辛醇一水分配系数(10ge)之间均存在较好的线性关系(R。=0.98,恐=0.88)。计算了10种未知logKa/]ogP值的多取代吡啶化合物的NBO参数,代入拟合出的单参数线性方程,发现与流行软件ACDLab6.0预测得到的多取代吡啶的logKa/logP值接近,相关系数R在0.80~0.90之间,相对偏差在1%~3%之间。
Using the density functional theory (DFT) and B3LYP/3 -21G level group, optimization of the molecular structure of 24 - substituted pyridines, it was found on the pyridine ring nitrogen atom natural atomic orbitals charge value (NBO) and its experimental ionization constants values ( logKa ) and n - octanol - water partition coefficient ( logP), there was a good linear relationship (R1 = 0. 98, R2 = 0. 88 ). 10 kinds of unknown logKa/logP value of multi - substituted pyridine compounds NBO parameters were substituted into the fitted one -parameter linear equations. It was found that polysubstituted with popular software ACD Lab 6.0 was close to the forecast pyridine logKJlogP values, with the correlation coefficient R between 0. 80 ~ 0. 90 and the relative deviation between 1% -3 %.
出处
《广州化工》
CAS
2013年第19期91-92,119,共3页
GuangZhou Chemical Industry
基金
浙江省自然科学基金(No:Y4110348)
台州学院大学生开放实验项目资助