JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.725, pp.85-87, 2005 (SCI-Expanded)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
impact sensitivity, trinitrobenzenes, amminotrinitro benzenes, explosives, structure-activity relationship, EXPLOSIVES
Middle East Technical University Affiliated:
Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzene type explosives is investigated by using a topological approach. It has been found that the sensitivity increases with decreasing of a previously defined upper bound (U) of the deepest lying molecular orbital energy, x(1), or the fourth coefficient (a(4)) of the secular polynomial of the molecular graph of the isoconjugate hydrocarbon system within the Huckel molecular orbital framework. (c) 2005 Elsevier B.V. All rights reserved.