On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility

Abstract

Five molecular descriptors issued from the conceptual density functional theory (DFT), namely ionization potential, electron affinity, hardness, electronegativity and electrophilicity indexes, have been used for defining a QSPR model for the decomposition enthalpy of 22 nitroaromatic compounds. Two descriptors, electron affinity and electrophilicity, appeared to be linearly correlated with this property, but the best predictivity is obtained with a multi-linear correlation involving three descriptors. Beside the numerical aspects, our work points out the perspectives of using DFT indexes within QSPR framework, for the predictions of decomposition enthalpy, a property directly related to explosivity.