Effect of molecular and lattice structure on hydrogen transfer in molecular crystals of diamino-dinitroethylene and triamino-trinitrobenzene

The Journal of Physical Chemistry. a
Anna V KimmelMaija M Kuklja

Abstract

We have studied the intra- and intermolecular hydrogen transfer in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by means of an embedded cluster method and density functional theory (DFT). We found that, even though both of these materials have similar amino- and nitro- functional groups and layered crystalline structures, there are important differences in the mechanisms of hydrogen transfer. In particular, our calculations suggest that the proton migration from an amino-group to a nitro-group of the same molecule is a feasible process in TATB but not in DADNE. At the same time, we have found that no intermolecular hydrogen transfer occurs in either molecular crystal. These results imply that the activation of the decomposition reactions proceeds via different paths in these two materials.

References

Jun 30, 2007·The Journal of Chemical Physics·Anna V KimmelMaija M Kuklja

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Citations

Jan 27, 2012·The Journal of Physical Chemistry. a·D Mathieu
Feb 19, 2014·Journal of Molecular Modeling·Itamar Borges
Jan 12, 2011·Annual Review of Physical Chemistry·Dana D Dlott
Jul 23, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Roman V Tsyshevsky, Maija M Kuklja
Apr 30, 2016·The Journal of Physical Chemistry. a·Igor Alexsandrovich FedorovYuriy N Zhuravlev
Feb 26, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Roman V TsyshevskyMaija M Kuklja
Jul 21, 2010·Journal of Computational Chemistry·Maria L SushkoAlexander L Shluger
Mar 7, 2013·The Journal of Physical Chemistry Letters·Onise ShariaMaija M Kuklja
Aug 21, 2014·The Journal of Physical Chemistry. a·Vitaly G Kiselev, Nina P Gritsan
Sep 29, 2011·The Journal of Physical Chemistry. B·Onise Sharia, Maija M Kuklja
Nov 5, 2020··David E. ChavezVirginia W. Manner

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