A Composite of NTO and TNAZ-A DFT Treatment
Open Access
- 10 January 2021
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 5 (2), 261-274
- https://doi.org/10.34198/ejcs.5221.261274
Abstract
NTO and TNAZ are two important explosive materials. In the present study, 1:1 molar composite of them are investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Certain quantum chemical, physicochemical and spectral properties of the composite have been harvested and compared with the respective values of its components. The formation of composite is exothermic and favorable. The components in the composite undergo certain type of interaction to affect properties of each other.Keywords
This publication has 34 references indexed in Scilit:
- Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomersJournal of Hazardous Materials, 2006
- A review of energetic materials synthesisThermochimica Acta, 2002
- Preparation of 1-substituted-3,3-dinitroazetidinesJournal of Energetic Materials, 1999
- Recent trends in high-energy materialsProgress in Energy and Combustion Science, 1998
- Synthesis and thermal properties of 1,3-dinitro-3-(1′,3′-dinitroazetidin-3′-yl)azetidine (TNDAZ) and its admixtures with 1,3,3-trinitroazetidine (TNAZ)Journal of Energetic Materials, 1998
- Thermal behavior of 1,3,3-trinitroazetidineThermochimica Acta, 1997
- The thermoanalytical study of some aminoderivatives of 1,3,5-trinitrobenzeneThermochimica Acta, 1993
- Thermal behaviour of 3-nitro-1,2,4-triazol-5-one and its saltsThermochimica Acta, 1991
- The study of the thermal decomposition of 3-nitro-1,2,4-triazol-5-one (NTO) by DSC, TGA-MS, and ARCThermochimica Acta, 1991
- 3-Nitro-1,2,4-triazol-5-one, a less sensitive explosiveJournal of Energetic Materials, 1987