Quantum chemical studies on -/+ 1 charged forms of nitroglycerine

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.41-46, 2004 (SCI-Expanded) identifier identifier


Semiempirical quantum chemical calculations at the level of AMI (UHF) method are performed on the neutral as well as 4: 1 charged systems originated from nitroglycerine. The geometry optimized systems standing for 4: 1 charged forms fragmented. All the neutral and charged systems are found to be stable and exothermic with the exception of cationic system which is endothermic in nature. The fragmentation occurs by the cleavage of ester O-N bond of the terminal ester group in the charged forms while in the cationic form also the rapture of C-C bond occurs. (C) 2004 Elsevier B.V. All rights reserved.