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...

ver descrição completa

Detalhes bibliográficos
Autores: Savastano, Matteo, López-de-la-Torre, María Dolores, Pagliai, Marco, Bazzicalupi, Carla, Melguizo, Manuel, Bianchi, Antonio, Poggi, Giovanna, Ridi, Francesca
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2023
País:España
Recursos:Universidad de Jaén
Repositorio:RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén
OAI Identifier:oai:ruja.ujaen.es:10953/2106
Acesso em linha:https://hdl.handle.net/10953/2106
Access Level:acceso abierto
Palavra-chave:Tetrazines
Crystal engineering
id ES_88f6e2ef2878b834dfa2741e8251eef8
oai_identifier_str oai:ruja.ujaen.es:10953/2106
network_acronym_str ES
network_name_str España
repository_id_str
spelling Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safetySavastano, MatteoLópez-de-la-Torre, María DoloresPagliai, MarcoBazzicalupi, CarlaMelguizo, ManuelBianchi, AntonioPoggi, GiovannaRidi, FrancescaTetrazinesCrystal engineeringIn 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.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.Elsevier202420242023info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/10953/2106reponame:RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaéninstname:Universidad de JaénInglésIScienceCC0 1.0 Universalhttp://creativecommons.org/publicdomain/zero/1.0/info:eu-repo/semantics/openAccessoai:ruja.ujaen.es:10953/21062026-06-24T12:41:07Z
dc.title.none.fl_str_mv Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
title Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
spellingShingle Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
Savastano, Matteo
Tetrazines
Crystal engineering
title_short Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
title_full Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
title_fullStr Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
title_full_unstemmed Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
title_sort Crystal engineering of high explosives through lone pair-p interactions: Insights for improving thermal safety
dc.creator.none.fl_str_mv Savastano, Matteo
López-de-la-Torre, María Dolores
Pagliai, Marco
Bazzicalupi, Carla
Melguizo, Manuel
Bianchi, Antonio
Poggi, Giovanna
Ridi, Francesca
author Savastano, Matteo
author_facet Savastano, Matteo
López-de-la-Torre, María Dolores
Pagliai, Marco
Bazzicalupi, Carla
Melguizo, Manuel
Bianchi, Antonio
Poggi, Giovanna
Ridi, Francesca
author_role author
author2 López-de-la-Torre, María Dolores
Pagliai, Marco
Bazzicalupi, Carla
Melguizo, Manuel
Bianchi, Antonio
Poggi, Giovanna
Ridi, Francesca
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Tetrazines
Crystal engineering
topic Tetrazines
Crystal engineering
description 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.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/10953/2106
url https://hdl.handle.net/10953/2106
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv IScience
dc.rights.none.fl_str_mv CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén
instname:Universidad de Jaén
instname_str Universidad de Jaén
reponame_str RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén
collection RUJA. Repositorio Institucional de la Producción Científica de la Universidad de Jaén
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869412591329083392
score 15,228081

Registos relacionados