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-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 725
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.theochem.2005.01.040
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.85-87
  • Anahtar Kelimeler: impact sensitivity, trinitrobenzenes, amminotrinitro benzenes, explosives, structure-activity relationship, EXPLOSIVES
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.