QSPR study for prediction of physicochemical properties of high energetic materials

초록

High energetic density materials (HEDMs) have attracted attention as an important material not only in the military science but also in the energetic science. HEDMs can be developed as an explosive, but every property cannot be measured easily. Hence, the prediction of physicochemical properties could be an essential process before synthesis. There are several physicochemical factors important for HEDMs. Densities, heats of formation, and impact sensitivities are typical examples. Kim et al. have made effort to develop theoretical models by using various molecular descriptors. The MESP (molecular electrostatic potential) approach developed by Kim has showed excellent correlations between experimental and predicted values.1-4 Here, we reported the several QSPR models including kernel-based partial least squares. In addition to quantum chemical calculation, more than 400 molecular descriptors were used for building QSPR (Quantitative structure-activity relationship) models for 90 HEDMs. Figure 1 shows that our QSPR model reveals a good correlation (R2=0.97). This work was conducted using AutoQSAR, Canvas, and Jaguar implemented in Schrodinger Materials Science Suite 2018-3.