Synthesis and crystal structure of β-hexanitrohexaazaisowurtzitane

Yu-xiang, OU; Jia, Haiying; Xu, Yong‐Jiang; Boren, Chen; Fan, Guangyu; Liu, Lihua; Zheng, Fang; Pan, Zelin; Cai, Wei

doi:10.1007/bf02875520

Cited by 28 publications

(25 citation statements)

References 3 publications

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“…Notably, most HEDMs have relatively low symmetry with the space group number (SGN) smaller than 62, with P2 1 /c (SGN = 14) being the most popular space group. Furthermore, the geometries of the 67 HEDMs were optimized based on the conjugate gradient method (Magnus and Stiefel, 1952), with the lattice parameters and atomic coordinates from single-crystal X-ray crystallography data as input (Crawford et al, 2007;Cai et al, 1983;Akopyan et al, 1966;Cady and Larson, 1965;Bagryanskaya and Gatilov, 1983;Meents et al, 2008;Wilkins and Small, 1982;Lind, 1970;Bracuti, 1996;Zhurova et al, 2006Zhurova et al, , 2007Nie et al, 2001;Bryden, 1972;Adam et al, 2002;Trotter, 1960;Oyumi and Brill, 1988;Graeber and Morosin, 1974;Altmann et al, 1998;Choi, 1981;Turley, 1968;Espenbetov et al, 1984;Archibald et al, 1990;Zhurova and Pinkerton, 2001;Li et al, 2005;Abrahams, 1950;Reeve and Miller, 2002;Sarma and Nagaraju, 2000;Dickinson et al, 1966;Hakey et al, 2008;Millar et al, 2009Millar et al, , 2010Cady et al, 1963Cady et al, , 1966Cobbledick and Small, 1974;;Ou et al, 1998;Bolotina et al, 2004;Thallapally et al, 2004;…”

Section: Crystalline Structures: Theoretical Optimization and Experimental Validationmentioning

confidence: 99%

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Zong

et al. 2020

iScience

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Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performancestability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials. ''materials genome'' approach, based on the theoretical calculations of six-member aromatic and

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Section: Crystalline Structures: Theoretical Optimization and Experimental Validationmentioning

confidence: 99%

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Zong

et al. 2020

iScience

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“…Table 2 and 3 list the optimized lengths of important bonds of TNDAIW. The corresponding data of b-CL-20 are also given in Table 2 and 3 for comparison [12].…”

Section: Discussion and Resultsmentioning

confidence: 99%

Synthesis, Crystal Structure and Theoretical Study of Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW)

Yu-xiang

Liu

et al. 2004

Propellants Explo Pyrotec

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A novel polycyclic caged compound, tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW), has been synthesized by a sixstep reaction. The molecular structures of two key intermediates and TNDAIW were identified. The crystal structure of the titled compound was established by X-ray crystallography. Semi-empirical MO calculations were performed with AM1 and PM3 methods based on the crystal structure. The corresponding data of b-CL-20 are also given for comparison.

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“…However, by insertion of some compounds promoters into its saturated solutions before adding antisolvent into this solution during corresponding crystallization, and by using a suitable method of the HNIW precipitation from the mentioned solution, the HNIW crystals can be obtained with rounded edges and minimized occurrence of defects and impurities 6,7. Its impact sensitivity can be near to values, which are published for pure HNIW polymorphs 6,8. In the nature of the promoters all compounds might be used, which are able to form non‐bonding interactions with the HNIW molecules 7 (i.e.…”

Section: Introductionmentioning

confidence: 89%

“…compounds on the basis of polyalcohols, carboxylic acids, amino acids, and/or their esters). Impact sensitivities of pure polymorph modifications of HNIW are as follows (in J): 13.2 for ε‐, 10.1 for α‐, 11.9 for β‐, and 12.2 for γ‐modification 8. All these values are disregarded in literature yet.…”

Section: Introductionmentioning

confidence: 99%

Attractive Nitramines and Related PBXs

Elbeih

Zeman

Jungová

et al. 2013

Propellants Explo Pyrotec

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At present, cis‐1,3,4,6‐tetranitro‐octahydroimidazo‐[4,5‐d]imidazole (bicyclo‐HMX, BCHMX) and ε‐2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (ε‐HNIW, CL‐20) are a topic of interest from the attractive and the potentially attainable nitramines. They were chosen to be studied in comparison with 1,3,5‐trinitro‐1,3,5‐triazinane (RDX) and β‐1,3,5,7‐tetranitro‐1,3,5‐tetrazocane (β‐HMX). Marginal attention is devoted also to 4,8,10,12‐tetranitro‐2,6‐dioxa‐tetraazawurtzitane (Aurora 5). BCHMX, ε‐HNIW, RDX, and HMX were studied as plastic bonded explosives (PBXs) with elastic properties based on Composition C4 and Semtex 10 matrices. Also they were studied as a highly pressed PBXs based on the Viton A binder. The detonation parameters and sensitivity aspects of these nitramines and their corresponding PBXs were determined. Relative explosive strengths (RS) of these compositions are mentioned with mutual relationships between the measured RS values and some detonation parameters. These relationships indicate a possibility of changes in detonation chemistry of these mixtures filled mainly by HNIW. A sensitivity of RS‐CL20 (HNIW with reduced sensitivity) is reported and the new findings in the friction sensitivity are discussed.

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Synthesis and crystal structure of β-hexanitrohexaazaisowurtzitane

Cited by 28 publications

References 3 publications

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Synthesis, Crystal Structure and Theoretical Study of Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW)

Attractive Nitramines and Related PBXs

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