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Theoretical Investigations on 4, 10‐Dinitro‐2, 6,8, 12‐tetraoxa‐4, 10‐diazatetracyclo[5.5.0.0 5, 9 0 3, 11 ]dodecane
Author(s) -
XiaoHong Li,
HuiXian Wang,
RuiZhou Zhang,
XianZhou Zhang
Publication year - 2015
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.201500117
Subject(s) - dodecane , thermal stability , detonation , crystal structure , lattice energy , lattice (music) , materials science , chemistry , physics , crystallography , nuclear chemistry , organic chemistry , acoustics , explosive material
Based on the full optimized molecular geometric structure at B3LYP/cc‐pvtz method, the newly designed compound 4, 10‐dinitro‐2, 6,8, 12‐tetraoxa‐4, 10‐diazatetracyclo[5.5.0.0 5, 9 0 3, 11 ]dodecane (TEX) was investigated. Additionally, the IR spectrum, the thermal stability, and the detonation performance were predicted. The obtained crystal structure of TEX belongs to Pbca space group and lattice parameters are Z = 8, a = 8.614 Å, b = 12.877 Å, c = 26.065 Å, ρ = 2.015 g · cm –3 . Calculation results show that TEX has better detonation properties than HMX and is a high energy density compound with better stability.