JOURNAL OF ENERGETIC MATERIALS, vol.27, no.2, pp.94-109, 2009 (SCI-Expanded)
Article / Article
JOURNAL OF ENERGETIC MATERIALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus
explosives, impact sensitivity, polynitro benzenes, structure-activity relationship, topology
Middle East Technical University Affiliated:
A theoretical model is developed within the Huckel molecular orbital theory for the structure-impact sensitivity relation of some explosive compounds. The model considers some topological properties of a given molecule as well as the number of certain substituents. Also, a regression equation has been obtained for polynitrobenzenes having a high degree of significance. In light of the equations developed, effects of factors on impact sensitivity are discussed.