| Heterogeneous Catalysis | |
| Energetic Materials | |
| Bio-active Molecules |
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On The Excited Electronic State Decomposition of Furazan Based Energetic Materials and Their Model Systems
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The development of space research and drilling of oil wells, etc., has resulted in the need for heat resistant or thermally stable high performance energetic materials. Therefore, a combination of properties like thermal stability, low sensitivity with high performance has become highly desirable now-a-days. Recently, a series of furazan based new energetic materials, especially 3,3′-diamino-4,4′-azoxyfurazan - DAAF, which consists of two aromatic amino furazan rings connected by an azoxy group, has received major attention for applications as high explosives, fuels, and propellants. In order to study and to understand excited electronic state decomposition mechanisms of this furazan based energetic material DAAF, two model systems, diaminofurazan (DAF) and furazan have also been selected. The NO molecule is an initial decomposition product of all systems. The NO molecule from the decomposition of DAAF displays cold rotational and hot vibrational spectral structures. It has a wavelength independent dissociation channel. Conversely, the model systems have wavelength dependent dissociation channels. Another potential product of dissociation of DAAF could be NH2. The NH2 radical is not observed in fluorescence. All the molecules generate NO as a decomposition product even in the femtosecond time regime. The dynamics of the formation of the NO product is faster than 180 fs, which is equivalent to the time duration of our laser pulse. | |
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Chemical Structures of Furazan Based Energetic Materials and Model Systems | |
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1-Color MRES of The A2Σ (v'=0) ← X2Π (v''=0,1,2,3) Transitions of NO from CL-20 | |
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1-Color MRES of The A2Σ (v'=0) ← X2Π (v''=0) Transition of NO from Nitramine Model Systems | |
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fs Pump-Probe Transients for The NO Molecule from NO Gas (a), and The Photodissociation of RDX (b) and CL-20 (c) at 226 nm | |
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Two dimensional projection of multidimensional potential energy surfaces of furazan (A) and DAF (B) computed at CASSCF/6-31G* level of theory | |
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A | |
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B | |
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