Predictive Studies on Various Physicochemical Properties of Explosive Molecules

摘要

Two important properties of high energy materials (HEMs), impact sensitivity and heat of sublimation, are predicted by quantitative structure-property relationship (QSPR). The data set molecules were the same as those from the pioneering work by Rice and coworkers. Impact sensitivity was examined by using several independent variables derived from van der Waals surface electrostatic potential (ESP). Despite of using different surface models for the molecules, two methods gave same correlation coefficients. Heat of sublimation is a key variable in obtaining solid-state heat of formation from gas phase heat of formation. Two different methods were tried in this work. Method 2, which considers all different kinds of functional groups, can give better result than method 1.