Quantum chemical treatment of nitroguanidine and its mono ionic forms

Turker L.

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


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.