Excited electronic state decomposition of furazan based energetic materials: 3,3'-diamino-4,4'-azoxyfurazan and its model systems, diaminofurazan and furazan

The Journal of Chemical Physics
Y Q GuoElliot R Bernstein

Abstract

We report the first experimental and theoretical study of gas phase excited electronic state decomposition of a furazan based, high nitrogen content energetic material, 3,3'-diamino-4,4'-azoxyfurazan (DAAF), and its model systems, diaminofurazan (DAF) and furazan (C2H2N2O). DAAF has received major attention as an insensitive high energy explosive; however, the mechanism and dynamics of the decomposition of this material are not clear yet. In order to understand the initial decomposition mechanism of DAAF and those of its model systems, nanosecond energy resolved and femtosecond time resolved spectroscopies and complete active space self-consistent field (CASSCF) calculations have been employed to investigate the excited electronic state decomposition of these materials. The NO molecule is observed as an initial decomposition product from DAAF and its model systems at three UV excitation wavelengths (226, 236, and 248 nm) with a pulse duration of 8 ns. Energies of the three excitation wavelengths coincide with the (0-0), (0-1), and (0-2) vibronic bands of the NO A 2Sigma+<--X 2Pi electronic transition, respectively. A unique excitation wavelength independent dissociation channel is observed for DAAF, which generates the NO produ...Continue Reading

References

Jun 13, 2002·Journal of the American Chemical Society·Nina IsmailMichael A Robb
May 1, 2004·Annual Review of Physical Chemistry·Graham A Worth, Lorenz S Cederbaum
Sep 15, 2004·Journal of Hazardous Materials·M B TalawarS N Asthana
Jul 23, 2005·The Journal of Chemical Physics·Y Q GuoE R Bernstein
Jan 5, 2006·Journal of the American Chemical Society·Lluís Blancafort
Mar 1, 2006·Journal of Hazardous Materials·M B TalawarS Venugopalan
May 30, 2006·Proceedings of the National Academy of Sciences of the United States of America·Luis Serrano-AndrésAntonio C Borin
Oct 24, 2007·The Journal of Chemical Physics·Y Q GuoE R Bernstein

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Citations

Feb 12, 2015·The Journal of Chemical Physics·Bing YuanElliot R Bernstein
Jan 19, 2011·The Journal of Chemical Physics·Yuanqing GuoElliot R Bernstein
Oct 28, 2011·The Journal of Chemical Physics·Zijun Yu, Elliot R Bernstein
Feb 12, 2015·The Journal of Chemical Physics·Joong-Won Shin, Elliot R Bernstein
Oct 10, 2014·The Journal of Chemical Physics·Ryan S Booth, Laurie J Butler
Jul 23, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Roman V Tsyshevsky, Maija M Kuklja
Nov 3, 2016·The Journal of Chemical Physics·Zhen Zeng, Elliot R Bernstein
Nov 20, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Edward D AlukerMaija M Kuklja
Apr 9, 2018·The Journal of Chemical Physics·Derrick Ampadu BoatengKatharine Moore Tibbetts
May 3, 2019·The Journal of Chemical Physics·Jayanta GhoshAtanu Bhattacharya
Oct 12, 2010·Accounts of Chemical Research·Atanu BhattacharyaElliot R Bernstein
Mar 1, 2011·The Journal of Physical Chemistry. a·Yuanqing GuoElliot R Bernstein
Aug 30, 2014·Journal of the American Chemical Society·Maija M KukljaOnise Sharia
Feb 8, 2013·The Journal of Physical Chemistry. a·Zijun Yu, Elliot R Bernstein
Mar 6, 2015·The Journal of Physical Chemistry. a·Bing YuanElliot R Bernstein
Jul 11, 2014·The Journal of Physical Chemistry. a·Raja S ChellappaZhenxian Liu

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Software Mentioned

DAAF
GAUSSIAN03

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