A DFT Treatment of Some Aluminized 1,3,3-Trinitroazetidine (TNAZ) Systems - A Deeper Look

Abstract

1,3,3-Trinitroazetedine (TNAZ) is a powerful but insensitive energetic compound having C-NO2 and N-NO2 groups attached to a four-membered backbone. Aluminum powders are often added to explosives in order to have enhanced blast effect, etc. In the present study, aluminized TNAZ system is modeled for 1-3 Al atom(s) per TNAZ molecule within the restriction of density functional theory at the levels of UB3LYP/6-311++G(d,p) and UB3LYP/cc-PVDZ. Certain structural, physical and quantum chemical properties are obtained and discussed. The considered properties are found to be highly dependent on the multiplicity (thus the number of Al atoms present) of the composite systems considered. Also, calculated IR and UV-VIS spectra of the composites have been presented.

Effect of Aluminum on 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) - A DFT Treatment

“…Selenium and TNAZ interact at different extents and the systems are electronically stable, but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the N-O bonds of the geminally substituted nitro groups [27]. On the other hand, TNAZ+3Al (doublet), contrary to DNNC singlet and triplet cases, keeps the C-NO 2 bond(s) (also the nitramine bonds) intact but bond cleavage of N-O bond occurs in one of the geminally substituted NO 2 groups [28]. This behavioral variation between TNAZ and DNNC molecules can be attributed to ring system of TNAZ, thus to different orbital interactions happening in 4membered ring as compared to the 6-membered ring of DNNC.…”

The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule

“…In Table 1, M denotes the compound's molecular mass (in g/mol), and ΔH o f denotes the compound's gas phase standard heat of formation (in kJ/mol). The heats of formation in the gas state of all the molecules considered in the current work were calculated by Parametric Method-3 (PM3) on structurally optimized geometries [27][28][29]. The molar volume of molecules was determined using the Gaussian 03 software's Monte Carlo approach [20].…”

Some Ions of TNAZ - A DFT Study

“…1,3,3-trinitroazetidine, also known as TNAZ, is an energetic small-ring compound which is one of the most widely studied (theoretically and experimentally) explosive recently [1][2][3][4]. The driving impetus is due to ongoing research to get more powerful but meantime more insensitive explosives.…”