Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.725, pp.85-87, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 725
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2005.01.040
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.85-87
  • Keywords: impact sensitivity, trinitrobenzenes, amminotrinitro benzenes, explosives, structure-activity relationship, EXPLOSIVES
  • Middle East Technical University Affiliated: No

Abstract

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.