芳香胺类化合物N—H键离解能的定量构效关系研究

Quantitative Structure-property Relationship Study on N—H Bond Dissociation Energy of Arylamines

基于启发式方法(HM)和BP人工神经网络方法建立了5个参数的定量结构性质关系(QSPR)模型,用于预测80个芳香胺类化合物N—H键的键离解能(BDE).通过两种方法分别建立了线性和非线性的QSPR模型,相关系数R分别为0.823和0.976.通过对模型的稳定性和预测能力进行比较,发现BP人工神经网络方法能够更好地预测芳香胺类化合物N—H键的BDE值.

The bond dissociation energy （BDE） of 80 diverse arylamines was modeled using the five descriptors calculated from the molecular structure along with a quantitative structure-property relationship （QSPR） technique. The heuristic method （HM） and back-propagation neural network method were utilized to construct the linear and nonlinear prediction models, leading to the correlation coefficients R of 0.823 and 0.976. By comparison of the stability with prediction ability of the models, it was found that BP network was a good method for predicting the N—H BDE values of arylamines.