波谱学杂志2016，Vol.33Issue(3)：368-377,10.DOI:10.11938/cjmr20160302
芳香醚类化合物13C NMR化学位移模拟
Modeling of13C NMR Chemical Shifts in Aromatic Ethers
摘要
Abstract
Atomic electronegative space distance vector (AESDV) which characterizing the microenvironment of equivalent carbon atoms was constructed based on the three-dimensional structures of aromatic ethers. TheAESDVwas then employed in combination with atomic hybridation state index (AHSI) to calculate13C NMR chemical shifts of 46 carbon atoms in 9 aromatic ethers, and to explore quantitative structure spectroscopy relationship. With multiple linear regression (MLR), a model with a correlation coefficient (R) of 0.964 and a standard deviation (SD) of 8.763 was obtained. Cross-validation of the model was performed by leave-one-out procedure (LOO), resulting in a correlation coefficient (RCV) of 0.948 and a standard deviation (SDCV) of 10.362. Furthermore, the 9 aromatic ethers were randomly assigned into a training set and a test set, respectively, to validate this model, and the correlation coefficientsRtest1 andRtest2 were found to be 0.979 and 0.939, and the standard deviationsSDtest1 andSDtest2to be 6.400 and 10.162, respectively. The results showed that the model established can be used to predict13C 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Key words
atomic electronegative space distance vector (AESDV)/13C chemical shift/quantitative structure spectroscopy relationship (QSSR)/aromatic ethers分类
数理科学引用本文复制引用
廖立敏,黄茜,李建凤..芳香醚类化合物13C NMR化学位移模拟[J].波谱学杂志,2016,33(3):368-377,10.基金项目
Youth Foundation of Education Bureau, Sichuan Province (13ZB0003), Natural Science Foundation of Education Bureau, Sichuan Province (15ZB0272) （13ZB0003）
