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Control and Prediction of the Organic Solid State


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Energetic materials, such as the title compound, are particularly suited to study by our theoretical methods. Indeed, MOLPAK was originally written with high density materials in mind.

The ab initio structure was determined as virtually planar. The difference between this and the experimental structure is slight, but sufficient to produce differences in the hypothetical structures seen in the two searches carried out.

Scatterplot from the two searches Diagrams of sheets

This study shows very well the importance of using the correct conformer in the search. In the search carried out using the ab initio optimised conformer many of the sheets observed were of type A (see above). Type B sheets were not seen. When the search was carried out using the experimental conformation, some sheets of type B were observed, although the global minimum structure was made up of type A sheets. Type B is the sheet seen in the experimental structure.

Solubility problems led to the experimental search being unsuccessful.

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