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Theoretical insights into the roles of intermolecular interactions in BTATz-based solvate cocrystals

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Abstract

The structure, intermolecular interactions, electronic properties, and detonation performance of pure 3,6-Bis (1H-1,2,3,4tetrazol-5-ylamino)-s-tetrazine (BTATz) crystal and its three solvate cocrystals (solvents include 2-pyridone, DMF (N,N-dimethyl-formamide), and pyrazine) were studied using density functional theory and molecular dynamics. It is found that moderate N–H∙∙∙O or N–H∙∙∙N hydrogen bonds are the main forces for stabilizing the BTATz-based crystals. The BTATz/pyrazine cocrystal with face-face configuration, caused by big π-π conjugation, hydrogen bonds, and widespread vdW interactions, has the lowest impact sensitivity among the three solvate-cocrystals. Relatively, strong electron delocalization of H in BTATz induced by the pyrazine results in strong N–H∙∙∙N interactions in the BTATz/pyrazine cocrystal. Crystal packing types and hydrogen bonds affect the stability of the BTATz-based cocrystals. Our work may provide an insight into the property variation of the BTATz-based cocrystals under the influence of different solvents and is helpful for the design of new energetic solvate-cocrystals.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author upon reasonable request.

Code availability

Not applicable.

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Authors and Affiliations

  1. Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nan**g University of Science and Technology, Nan**g, 210094, China

    Defu Wang, Kun Wang & Weihua Zhu

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  1. Defu Wang
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  2. Kun Wang
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by Defu Wang and Kun Wang. The first draft of the manuscript was written by Defu Wang, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Weihua Zhu.

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Wang, D., Wang, K. & Zhu, W. Theoretical insights into the roles of intermolecular interactions in BTATz-based solvate cocrystals. Struct Chem 34, 1685–1697 (2023). https://doi.org/10.1007/s11224-022-02084-x

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