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Design and Synthesis of Hydrolytically Stable N‐Nitrourea Explosives
Author(s) -
Cui Kejian,
Xu Zhibin,
Xu Guangrui,
Meng Zihui,
Liu Wenjin,
Shi Xinpeng,
Xu Yudong,
Li Jiarong,
Lin Zhihui
Publication year - 2015
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201500092
Subject(s) - monoclinic crystal system , aminolysis , explosive material , crystallography , chemistry , elemental analysis , crystal structure , infrared spectroscopy , single crystal , diffraction , materials science , organic chemistry , physics , catalysis , optics
A series of high energy density compounds (HEDCs) based on N‐nitrourea were designed and their theoretical performances were calculated using the Gaussian programs. The predicted values of the energy density of these compounds are in the range 1.848–1.93 g cm −3 , and their calculated VODs are in the range 6700–8305 m s −1 . Tetranitrodiglycoluril (TNDGU) ( 1 ) and tetranitrotriglycoluril (TNTGU) ( 2 ) were synthesized and characterized by NMR ( 1 H, 13 C) and IR spectroscopy as well as elemental analyses. The structure of the aminolysis product ( 7 ) of TNDGU was further confirmed by single‐crystal X‐ray diffraction, which indicated that the structure belongs to P 2 1 / c space group in the monoclinic system.