Zhang Jianying, Chen Gangling, Gong Xuedong
College of Material and Chemical Engineering, ChuZhou University, ChuZhou, Anhui, 239000, China.
School of Chemical Engineering, Nanjing University of Science & Technology, Nanjing, Jiangsu, 210094, China.
J Mol Model. 2017 Jun;23(6):193. doi: 10.1007/s00894-017-3357-1. Epub 2017 May 22.
The quantitative structure-property relationship (QSPR) methodology was applied to describe and seek the relationship between the structures and energetic properties (and sensitivity) for some common energy compounds. An extended series of structural and energetic descriptors was obtained with density functional theory (DFT) B3LYP and semi-empirical PM3 approaches. Results indicate that QSPR model constructed using quantum descriptors can be applied to verify the confidence of calculation results compared with experimental data. It can be extended to predict the properties of similar compounds.
运用定量结构-性质关系（QSPR）方法来描述并探寻一些常见含能化合物的结构与能量性质（以及敏感度）之间的关系。采用密度泛函理论（DFT）B3LYP方法和半经验PM3方法获得了一系列扩展的结构和能量描述符。结果表明，与实验数据相比，使用量子描述符构建的QSPR模型可用于验证计算结果的可信度。它可扩展用于预测类似化合物的性质。
