Possibility of cyclic transition states of nitroglycerine


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.681, ss.15-19, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 681
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.03.037
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.15-19

Özet

The possibility of six-membered cyclic transition states involving the oxygen atom of a nitro group of nitroglycerine molecule and the hydrogen atom at the a-position to the nitro group considered is investigated quantum chemically by using AMI (UHF) type semiempirical calculations. The results indicate that such kind of structures are stable and exothermic in nature. (C) 2004 Elsevier B.V. All rights reserved.