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

Guillaume Fayet (1, 2) , Laurent Joubert (1) , Patricia Rotureau (2) , Carlo Adamo (1)

1 LECIME - Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (LECIME - UMR 7575)
2 INERIS - Institut National de l'Environnement Industriel et des Risques

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 de. ning 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

Domaines: Sciences de l'ingénieur [physics]

Guillaume Fayet, Laurent Joubert, Patricia Rotureau, Carlo Adamo. On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility. Chemical Physics Letters, 2009, 467 (4-6), pp.407-411. ⟨10.1016/j.cplett.2008.11.033⟩. ⟨ineris-00963161⟩