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Effects of Electronic Delocalization and Hydrostatic Compression on Structure and Properties of Cage Compound 4‐Trinitroethyl‐2,6,8,10,12‐pentanitrohexaazaisowurtzitane
Author(s) -
Zhang Jianying,
Chen Gangling,
Dong Jie,
Gong Xuedong
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201801792
Subject(s) - delocalized electron , hydrostatic pressure , electron delocalization , crystallography , chemistry , decomposition , density functional theory , electron , crystal structure , compression (physics) , hydrostatic equilibrium , cleavage (geology) , bond cleavage , materials science , cage , electronic structure , computational chemistry , composite material , thermodynamics , structural engineering , organic chemistry , physics , quantum mechanics , fracture (geology) , engineering , catalysis
The structural and electronic properties of cage compound 4‐trinitroethyl‐2, 6, 8, 10, 12‐pentanitrohexaazaisowurtzitane (TNE‐CL‐20) were studied by density functional theory to explore the influence of substituents on electron delocalization and hydrostatic compression effects. Results indicate N–NO 2 bonds experience more marked weakening effect than that of C–C bonds and the cleavage of C–NO 2 bond may trigger the initiation decomposition in gas TNE‐CL‐20. In the case of TNE‐CL‐20 crystal, the increasing pressure leads to the drop in hardness of a‐ and b‐directions are obviously than in c‐direction. The detailed analysis of band structure and density of states reveal that the interactions between electrons are strengthened under high pressure.