Quantum chemical treatment of nitroguanidine and its mono ionic forms


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.681, pp.177-181, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 681
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.04.066
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.177-181

Abstract

Nitroguanidine and its mono ionic forms have been subjected to AM1 (UHF) type semiempirical as well as 6-31G** (UHF) type ab initio molecular orbital calculations. The stability order has been found to be anion > neutral > cation. The calculations have revealed that contrary to some other explosive chemicals, the charge development are accompanied by only moderate changes in bond lengths and bond angles in the case of nitroguanidine. (C) 2004 Elsevier B.V. All rights reserved.