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Title: Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
Authors: Savastano, M.
López de laTorre, M.D.
Pagliai, M.
Bazzicalupi, C.
Melguizo, M.
Bianchi, A.
Abstract: 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.
Keywords: Tetrazines
Crystal engineering
Issue Date: 15-Sep-2023
metadata.dc.description.sponsorship: The financial support provided by the MUR - Dipartimenti di Eccellenza 2023–2027 (DICUS 2.0) to the Department of Chemistry ‘‘Ugo Schiff’’ of the University of Florence is acknowledged.
Publisher: Elsevier
Citation: iScience[2023]; [26]: 107330
Appears in Collections:DQIO-Artículos

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