A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides |
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| Authors: | P Ravi Girish M Gore Arun K Sikder Surya P Tewari |
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| Institution: | 1. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, P.O. Central University, Hyderabad 500 046, India;2. High Energy Materials Research Laboratory (HEMRL), Pune 411 021, India |
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| Abstract: | Density functional theory (DFT) calculations at the B3LYP/aug‐cc‐pVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole‐2‐oxides. Kamlet‐Jacob equations were used to determine the performance properties of model compounds. The performance properties of model compounds P5, P18, P20, P21, P22, and P23 are higher compared with 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (CL‐20) and octanitrocubane (ONC). The heat of explosion, density, detonation velocity and detonation pressure are related to the number and positions of NO2 and NH2 groups in pyrazole‐2‐oxide. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | aminonitropyrazole‐2‐oxides density detonation performance impact sensitivity |
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