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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.725, ss.85-87, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 725
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.theochem.2005.01.040
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.85-87

Özet

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.