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A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides
Author(s) -
Ravi P.,
Gore Girish M.,
Sikder Arun K.,
Tewari Surya P.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23150
Subject(s) - detonation , detonation velocity , density functional theory , sensitivity (control systems) , chemistry , standard enthalpy of formation , computational chemistry , band gap , electronic structure , oxide , thermodynamics , physics , condensed matter physics , organic chemistry , electronic engineering , engineering , explosive material
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 NO 2 and NH 2 groups in pyrazole‐2‐oxide. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012