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Proceedings Paper

Molecular parameters and reactivity responsible for properties of nitro explosives
Author(s): Leonardo C. Pacheco-Londono; Luis F. De la Torre-Quintana; Oliva M. Primera-Pedrozo; Gloria M. Herrera; Luz M. Ballesteros; Samuel P. Hernandez-Rivera
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Paper Abstract

Quantitative Structure-Property Relationships (QSPR) have been determined to predict retention times, explosives weight impact heights (H50) and detonation velocities (DV). Electronic, geometric and topological descriptors were calculated through B3LYP/6-31G** method using Gaussian 03. Descriptors used were: the most positive charge (MPC), the energy of the lowest unoccupied molecular orbital (ELUMO) and the number of nitrogen atoms {N (N)}. A QSPR model was generated by multiple linear regression analysis using reported properties, as dependent variables. The reactivity of the compounds was also modeled. It was found that the reactivity can be drastically affected by the number of nitrogen atoms in the explosive. This QSPR approach offers a good explanation of the reactivity properties. For nitroaromatic explosives reactivities can be drastically affected by the electronic nature of the ring substituents and by their positions in the aromatic ring.

Paper Details

Date Published: 15 September 2004
PDF: 10 pages
Proc. SPIE 5403, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense III, (15 September 2004); doi: 10.1117/12.542839
Show Author Affiliations
Leonardo C. Pacheco-Londono, Univ. de Puerto Rico/Mayaguez (United States)
Luis F. De la Torre-Quintana, Univ. de Puerto Rico/Mayaguez (United States)
Oliva M. Primera-Pedrozo, Univ. de Puerto Rico/Mayaguez (United States)
Gloria M. Herrera, Univ. de Puerto Rico/Mayaguez (United States)
Luz M. Ballesteros, Univ. de Puerto Rico/Mayaguez (United States)
Samuel P. Hernandez-Rivera, Univ. de Puerto Rico/Mayaguez (United States)


Published in SPIE Proceedings Vol. 5403:
Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense III
Edward M. Carapezza, Editor(s)

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