脂肪族醚类化合物核磁共振碳谱模拟

Calculation of ^(13)C NMR Chemical Shifts in Aliphatic Ether

利用原子电性作用矢量(atomic electronegativity interaction vector,AEIV)对脂肪族醚类化合物中碳原子局部化学微环境进行表征,并结合γ效应参数与其核磁共振碳谱(13CNMR)建立定量构谱相关(QSSR)模型,建模计算值和留一法(leave-one-out,LOO)交互校验(cross-validation,CV)预测值的复相关系数(R)分别为0.9957和0.9942.进一步使用外部样本对所得模型稳定性能进行检验,其外部校验相关系数(Qext)为0.9963,结果表明:AEIV、γ效应参数与13CNMR谱化学位移显著相关.

Using atomic electronegativity interaction vector （AEIV） as a parameter to describe the local chemical microenvironment of carbon atoms and the 7 parameter, we built a model to calculate ^13C NMR chemical shifts in aliphatic ethers. The results obtained from 139 ^13C NMR chemical shifts in 17 aliphatic ethers showed that the correlation coefficients R of model＇s estimated value and leave-one-out （LOO） cross-validation （CV） predicted value are 0. 995 7 and 0. 994 2, respectively. Furthermore, the model was validated using the ^13C NMR chemical shifts of ^13C atoms in 5 other aliphatic ethers as testing samples, and the correlation coefficients （Qext） obtained was found to be 0. 996 3. The results of this study showed that the parameter AEIV correlates well to the ^13C NMR chemical shifts of aliphatic ether.