High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7)

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang; Chen, Yu-Sheng; Tao, Yuchuan; Gupta, Yogendra M.

doi:10.1021/acs.jpcc.6b10010

High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7)

Journal Article · Tue Nov 15 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b10010· OSTI ID:1476723

Dreger, Zbigniew A. ^[1]; Stash, Adam I. ^[2]; Yu, Zhi-Gang ^[3]; Chen, Yu-Sheng ^[4]; Tao, Yuchuan ^[3]; Gupta, Yogendra M. ^[3]

Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics. Dept. of Physics and Astronomy; Institute for Shock Physics, Washington State University
Karpov Inst. of Physical Chemistry, Moscow (Russian Federation). State Scientific Center of Russian Federation
Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics. Dept. of Physics and Astronomy
Univ. of Chicago, Argonne, IL (United States). Advance Photon Source. ChemMatCARS

Here, high-pressure structural response of an insensitive energetic crystal—1,1-diamino-2,2-dinitroethene (FOX-7)—was examined to gain insight into its structural and chemical stability and to obtain isothermal compression data. Using synchrotron single-crystal X-ray diffraction measurements, details of pressure-induced structural changes to 12.8 GPa were determined across three FOX-7 phases: α (P2₁/n), α' (P2₁/n), and ε (P1). We found that the C–NO₂ bond is the most compressible chemical bond, and high pressure significantly reduces and homogenizes the length of H bonds in the hydrogen-bond network. The α'-ε phase transition, at 4.5 GPa, significantly affects all molecular and crystal properties, whereas the α–α' transition, at 2 GPa, is associated with subtle molecular and intermolecular changes. Anisotropic compressibility was observed over the entire pressure range, consistent with the layered structure of the crystal. The equation-of-state parameters were obtained using the third-order Birch–Murnaghan equation below and above the α'-ε phase transition. It is shown that dispersion-corrected DFT-D calculations reproduce well pressure-induced changes in the unit cell parameters. Finally, the findings of this work provide new insights into the molecular and structural mechanisms governing the high-pressure stability/insensitivity of insensitive energetic crystals.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Chicago, Argonne, IL (United States); Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: National Science Foundation (NSF) (United States); Office of Naval Research (ONR) (United States); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; NA0002007

OSTI ID:: 1476723

Alternate ID(s):: OSTI ID: 1339723

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 48 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Impact of the acidic group on the hydrolysis of 2-dinitromethylene-5,5-dinitropyrimidine-4,6-dione Wang, Kuan; Chen, Jian-Gang; Nie, Zhan-Bin RSC Advances, Vol. 8, Issue 24 https://doi.org/10.1039/c7ra12605k	journal	January 2018

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CCDC 2279602: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3kp The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279603: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3lq The current record is supplemented by this dataset	dataset	January 2023
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CCDC 2279605: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3ns The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279606: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3pt The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279607: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3qv The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279608: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3rw The current record is supplemented by this dataset	dataset	January 2023
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CCDC 2279611: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3vz The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279612: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3w0 The current record is supplemented by this dataset	dataset	January 2023
CCDC 2279613: Experimental Crystal Structure Determination A., Dreger, Zbigniew; I., Stash, Adam; Zhi-Gang, Yu, https://doi.org/10.5517/ccdc.csd.cc2gj3x1 The current record is supplemented by this dataset	dataset	January 2023
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High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7)

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