芳香醚类化合物^(13)C NMR化学位移模拟（英文）  

Modeling of ^(13)C NMR Chemical Shifts in Aromatic Ethers

作　　者：廖立敏[1,2] 黄茜[1] 李建凤[1,2] 

机构地区：[1]内江师范学院化学化工学院,四川内江641100 [2]重庆大学化学化工学院,重庆400044

出　　处：《波谱学杂志》2016年第3期368-377,共10页Chinese Journal of Magnetic Resonance

基　　金：Youth Foundation of Education Bureau,Sichuan Province(13ZB0003);Natural Science Foundation of Education Bureau,Sichuan Province(15ZB0272)

摘　　要：构建了基于分子三维结构计算的原子电负性距离矢量(atomic electronegative space distance vector,AESDV),用以描述各芳香醚类化合物分子中不同等价碳原子的化学微环境,并结合原子自身杂化状态指数(AHSI),建立了^(13)C核磁共振定量结构波谱关系的多元线性回归模型,复相关系数(R)为0.964,标准误差(SD)为8.673.经留一法交互检验的复相关系数(R_(CV))为0.948,标准误差(SD_(CV))为10.362.随机抽出样本进行外部检验,得到测试集的复相关系数(R_(test1)及R_(test2))分别为0.979和0.939,标准误差(SD_(test1)及SD_(test2))分别为6.400和10.162.研究结果表明,使用该方法所建模型具有良好的预测能力和稳定性.Atomic electronegative space distance vector （AESDV） which characterizing themicroenvironment of equivalent carbon atoms was constructed based on the three-dimensionalstructures of aromatic ethers. The AESDV was then employed in combination with atomichybridation state index （AHSI） to calculate 13C NMR chemical shifts of 46 carbon atoms in 9aromatic ethers, and to explore quantitative structure spectroscopy relationship. With multiplelinear regression （MLR）, a model with a correlation coefficient （R） of 0.964 and a standarddeviation （SD） of 8.763 was obtained. Cross-validation of the model was performed byleave-one-out procedure （LOO）, resulting in a correlation coefficient （RCV） of 0.948 and astandard deviation （SDCV） of 10.362. Furthermore, the 9 aromatic ethers were randomlyassigned into a training set and a test set, respectively, to validate this model, and thecorrelation coefficients Rtest1 and Rtest2 were found to be 0.979 and 0.939, and the standarddeviations SDtest1 and SDtest2 to be 6.400 and 10.162, respectively. The results showed that themodel established can be used to predict 13C NMR chemical shifts in aromatic ethers.

关 键 词：原子电负性空间距离矢量(AESDV) 13C化学位移 定量结构波谱关系(QSSR) 芳香醚类化合物 

分 类 号：O482.53[理学—固体物理] O641[理学—物理]