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1 Central European Journal of Energetic Materials

1 2012

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Crystal Structure Prediction and Charge Density Distribution of Highly Energetic Dimethylnitraminotetrazole: a First Step for the Design of High Energy Density Materials

Arputharaj D. S., Srinivasan P., Asthana S. N., Pawar R. B., Kumaradhas P.

Central European Journal of Energetic Materials

2012

Vol. 9, nr 3

201-217

The crystal structure of dimethylnitraminotetrazole has been predicted, based on systematically searching for densely packed structures within common organic crystal coordination types, followed by lattice energy minimization. The predicted crystal structures almost match the reported crystal structure determined by X-ray diffraction analysis. To understand the effect of the initial molecular geometry on the crystal packing, the crystal structure simulation was carried out for molecules taken from different environments, such as the X-ray structure (crystal field) and also from ab initiocalculations (gas phase). The predicted crystal structures from both environments are very similar to the reported X-ray structure with a maximum deviation of 4.5%. The crystal density predicted from both methods is close to that reported. The bond topological, energetic and electrostatic properties of the isolated molecule from the predicted crystal structure have been determined using Bader's theory of atoms in molecules. The bond topological characterization reveals that the C-N bond is the weakest bond in the molecule. A large electronegative potential is found in the vicinity of the NO2group and the nitrogen-rich region of the tetrazole ring; these are probably the reactive sites of this molecule.