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A Composite of NTO and TNAZ-A DFT Treatment

Lemi Türker
Earthline Journal of Chemical Sciences , Volume 5, pp 261-274; doi: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: Treatment / functional / constraints / DFT / Explosive / exothermic / Nto / B3lyp/6 / Tnaz / Undergo

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