Possibility of cyclic transition states of nitroglycerine


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.681, pp.15-19, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 681
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.03.037
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.15-19

Abstract

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.