Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-dinitroethylene and Triamino-trinitrobenzene
- 16 April 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 112 (19), 4496-4500
- https://doi.org/10.1021/jp800930d
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.Keywords
This publication has 21 references indexed in Scilit:
- Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene moleculesThe Journal of Chemical Physics, 2007
- Embedded Cluster Model: Application to Molecular CrystalsMRS Proceedings, 2003
- Asymmetry and long-range character of lattice deformation by neutral oxygen vacancy in α-quartzPhysical Review B, 2002
- Relative energies of surface and defect states: ab initio calculations for the MgO (001) surfaceSurface Science, 2000
- Ab Initio Study of Unimolecular Decomposition of NitroethyleneThe Journal of Physical Chemistry A, 1999
- Abinitioinvestigation of the structure and electronic properties of the energetic solids TATB and RDXPhysical Review B, 1996
- Kinetics and mechanisms of thermal decomposition of nitroaromatic explosivesChemical Reviews, 1993
- Thermal decomposition of energetic materials. 61. Perfidy in the amino-2,4,6-trinitrobenzene series of explosivesThe Journal of Physical Chemistry, 1993
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- The physical and chemical nature of sensitization centers left from hot spots caused in triaminotrinitrobenzene by shock or impactThe Journal of Physical Chemistry, 1987