DFT study on the structure and explosive properties of nitropyrazoles |
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| Authors: | P Ravi Girish M Gore Surya P Tewari |
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| Institution: | 1. Advanced Centre of Research in High Energy Materials, University of Hyderabad , Hyderabad , 500046 , India rpiitb@hotmail.com;3. High Energy Materials Research Laboratory , Pune , 411021 , India;4. Advanced Centre of Research in High Energy Materials, University of Hyderabad , Hyderabad , 500046 , India |
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| Abstract: | Ab initio molecular orbital calculations at the B3LYP/aug-cc-pVDZ level have been carried out to explore the structure, stability, sensitivity and band gap of nitropyrazoles. Kamlet and Jacob equations were used to calculate the detonation velocity and detonation pressure of designed compounds. The explosive properties of polynitropyrazole-N-oxides appear to be higher compared with those of octanitrocubane and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexa azaisowurtzitane. The sensitivity, heat of explosion, density, detonation velocity and detonation pressure are presumably related to the number and the relative positions of NO2 groups on the pyrazole ring. |
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| Keywords: | nitropyrazoles density detonation performance impact sensitivity |
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