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 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
Document type :
Journal articles
Complete list of metadatas

https://hal-ineris.archives-ouvertes.fr/ineris-00963161
Contributor : Gestionnaire Civs <>
Submitted on : Friday, March 21, 2014 - 2:17:45 PM
Last modification on : Wednesday, September 28, 2016 - 4:15:32 PM

Identifiers

Collections

Citation

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, Elsevier, 2009, 467 (4-6), pp.407-411. ⟨10.1016/j.cplett.2008.11.033⟩. ⟨ineris-00963161⟩

Share

Metrics

Record views

156