Abstract
1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.
Highlights
Thermal stability is of main concern regarding to the formulation, processing, and handling of a high explosive (HE), and important for its safety including fuel fires, propellant fires, and even a potential for sympathetic detonation
Geometry optimizations of all the structures leading to energy minima were initially achieved by using MM2 method followed by semi-empirical PM3 selfconsistent fields molecular orbital (SCF MO) method [24, 25] at the restricted level [26, 27]
The results reveal that alternatingly substituted NH2 and NO2 groups in TATB cause such a pull-push effect that the ring current for the aromaticity is less effective than the others indicating that resonance structure II [20] contributes the resonance hybrid up to a certain extent
Summary
Thermal stability is of main concern regarding to the formulation, processing, and handling of a high explosive (HE), and important for its safety including fuel fires, propellant fires, and even a potential for sympathetic detonation. It has been long known that 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is a reasonably powerful high explosive having thermal and shock stability which is considerably greater than that of any other known material of comparable energy. TATB was obtained years ago by Jacson and Wing by treating 1,3,5-tribromo-2,4,6-trinitrobenzene with cold alcoholic solution of ammonia [1, 2]. It decomposes at 360°C without melting [3]. After II world war, research focused intensely on high energetic materials in order to produce safer and more heat resistant explosives [4]. Beside the experimental studies on TATB, various computational works have been done on it [19,20,21,22,23]
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