Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
In this high-risk/high-reward study, we prepared complexes of a high explosive anion (picrate) with potentially explosive s-tetrazine-based ligands with the sole purpose of advancing the understanding of one of the weakest supramolecular forces: the lone pair-p interaction. This is a proof-of-concep...
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Universidad de Jaén |
| Repositorio: | RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén |
| OAI Identifier: | oai:ruja.ujaen.es:10953/2106 |
| Acceso en línea: | https://hdl.handle.net/10953/2106 |
| Access Level: | acceso abierto |
| Palabra clave: | Tetrazines Crystal engineering |
| Sumario: | In this high-risk/high-reward study, we prepared complexes of a high explosive anion (picrate) with potentially explosive s-tetrazine-based ligands with the sole purpose of advancing the understanding of one of the weakest supramolecular forces: the lone pair-p interaction. This is a proof-of-concept study showing how lone pair-p contacts can be effectively used in crystal engineering, even of high explosives, and how the supramolecular architecture of the resulting crystalline phases influences their experimental thermokinetic properties. Herein we present XRD structures of 4 novel detonating compounds, all showcasing lone pair-p interactions, their thermal characterization (DSC, TGA), including the correlation of experimental thermokinetic parameters with crystal packing, and in silico explosion properties. This last aspect is relevant for improving the safety of high-energy materials. |
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