p-NP异构体^(13)C核磁共振碳谱模拟

Simulation of ^(13)C Nuclear Magnetic Resonance for Isomers of p-NP

将一种反映分子局部微环境描述子——原子电性相互作用矢量(Vector of atomic electronegative in-teraction,VAEI)和原子杂化状态指数(Atomic Hybridation State Index,AHSI)用于对位壬基酚(p-NP)异构体的共60个13C-NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数(RM1)为0.996,标准误差(SDM1)为4.982.采用留一法交互检验的复相关系数(RCV1)为0.994,标准误差(SDCV1)为5.505.随机抽出两部分样本进行检验,得到测试集的复相关系数(Rest1及Rest2)分别为0.996和0.995,标准误差(SDest1及SDest2)分别为5.005和5.322.研究结果表明,使用VAEI和AHSI所建模型具有良好的预测能力和稳定性.

Vector of atomic electronegativity interaction（VAEI） and atomic hybridation state index（AHSI） were employed for quantitative structure spectroscopy relationship modeling of ^13C NMR chemical shifs of 60 carbon atoms in four molecules of isomers of p-NP.Through multiple linear regression（MLR）,a model with the correlation coefficient（RM1） of 0.996 and the standard deviation（SDM1） of 4.982 could be achieved.Leave-one-out（LOO） method and cross-validation（CV） were combined to test the prediction ability of the model and the satisfied results with correlation coefficient（RCV1） of 0.994 and standard deviations（SDCV1） of 5.505 could be obtained.Furthermore,in order to test the validity of this model,two parts of the molecules were selected randomly as the test sets,and good results with the correlation coefficients（Rest1 and Rest2） of 0.996 and 0.995 could be gained,respectively.The results showed that the model based on VAEI and AHSI can be used to predict ^13C-NMR chemical shifts of isomers of p-NP with satisfactory stability and predictability.