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Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study
Author(s) -
Türker Lemi,
Variş Serhat
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300332
Subject(s) - detonation , explosive material , detonation velocity , nitro , computational chemistry , chemistry , energy density , work (physics) , standard enthalpy of formation , materials science , thermodynamics , organic chemistry , physics , theoretical physics , alkyl
This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g · cm –3 ) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X‐ray data. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.