Journal article
Intermolecular Stabilization of 3,3 '-Diamino-4,4 '-azoxyfurazan (DAAF) Compressed to 20 GPa
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.118(31), pp.5969-5982
08/07/2014
DOI: 10.1021/jp504935g
PMID: 25011055
Abstract
The room temperature stability of 3,3'-diamino-4,4'-azoxyfurazan (DAAF) has been investigated using synchrotron far-infrared, mid-infrared, Raman spectroscopy, and synchrotron X-ray diffraction (XRD) up to 20 GPa. The as-loaded DAAF samples exhibited subtle pressure-induced ordering phenomena (associated with positional disorder of the azoxy "O" atom) resulting in doubling of the a-axis, to form a superlattice similar to the low-temperature polymorph. Neither high pressure synchrotron XRD, nor high pressure infrared or Raman spectroscopies indicated the presence of structural phase transitions up to 20 GPa. Compression was accommodated in the unit cell by a reduction of the c-axis between the planar DAAF layers, distortion of the beta-angle of the monoclinic lattice, and an increase in intermolecular hydrogen bonding. Changes in the ring and -NH2 deformation modes and increased intermolecular hydrogen bonding interactions with compression suggest molecular reorganizations and electronic transitions at similar to 5 GPa and similar to 10 GPa that are accompanied by a shifting of the absorption band edge into the visible. A fourth-order Birch-Murnaghan fit to the room temperature isotherm afforded an estimate of the zero-pressure isothermal bulk modulus, K-0 = 12.4 +/- 0.6 GPa and its pressure derivative K-0' = 7.7 +/- 0.3.
Details
- Title: Subtitle
- Intermolecular Stabilization of 3,3 '-Diamino-4,4 '-azoxyfurazan (DAAF) Compressed to 20 GPa
- Creators
- Raja S. Chellappa - Los Alamos National LaboratoryDana M. Dattelbaum - Los Alamos Natl Lab, Los Alamos, NM 87545 USAJoshua D. Coe - Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USANenad Velisavljevic - Los Alamos Natl Lab, Los Alamos, NM 87545 USALewis L. Stevens - Los Alamos Natl Lab, Los Alamos, NM 87545 USAZhenxian Liu - Carnegie Institution for Science
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.118(31), pp.5969-5982
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/jp504935g
- PMID
- 25011055
- ISSN
- 1089-5639
- eISSN
- 1520-5215
- Number of pages
- 14
- Grant note
- NSF; National Science Foundation (NSF) DOE-NNSA; National Nuclear Security Administration; United States Department of Energy (DOE) DE-AC02-06CH11357 / DOE-BES; United States Department of Energy (DOE) W. M. Keck Foundation; W.M. Keck Foundation Laboratory Directed Research and Development program
- Language
- English
- Date published
- 08/07/2014
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics
- Record Identifier
- 9984365876802771
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