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Prediction of the crystal packing of di‐tetrazine‐tetroxide (DTTO) energetic material
Author(s) -
MendozaCortes Jose L.,
An Qi,
Goddard William A.,
Ye Caichao,
Zybin Sergey
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23893
Subject(s) - tetrazine , chemistry , materials science , computational chemistry , organic chemistry
Previous calculations suggested that di‐tetrazine‐tetroxide (DTTO), aka tetrazino‐tetrazine‐tetraoxide, might have a particularly large density (2.3 g/cm 3 ) and high energy release (8.8 kJ/kg), but it has not yet been synthesized successfully. We report here density functional theory (DFT) (M06, B3LYP, and PBE‐ulg) on 20 possible isomers of DTTO. For the two most stable isomers, c1 and c2 we predict the best packings (i.e., polymorphs) among the 10 most common space groups for organic molecular crystal using the Universal force field and Dreiding force field with Monte Carlo sampling. This was followed by DFT calculations at the PBE‐ulg level to optimize the crystal packing. We conclude that the c1 isomer has the P2 1 2 1 2 1 space group with a density of 1.96 g/cm 3 , while the c2 isomer has the Pbca space group with a density of 1.98 g/cm 3 . These densities are among the highest of current energetic materials, RDX (1.81 g/cm 3 ) and CL20 (2.01 g/cm 3 ). We observe that the stability of the polymorphs increases with the density while the planarity decreases. © 2015 Wiley Periodicals, Inc.