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Insights into Mechanochemical Reactions using High Pressure XRD and DFT Simulations

  • The reactivity of organic solids under mechanochemical conditions remains very little understood, though many processes have been found empirically. Importantly, it is not well understood how mechanical treatment induces experimentally observed chemical transformations, and if the elevated pressures arising at the point of impact can play a role in the transformation. To understand this aspect of the mechanochemical reactions, the same compounds need to be explored under high pressure conditions. As a model system, we considered the reaction between the bis(4-chlorophenyl) disulfide and bis(2-nitrophenyl) disulfide. A powder mixture of these two compounds is known to undergo a disulfide exchange reaction under ball milling conditions. Using a combination of X-ray powder diffraction and dispersion-corrected density functional theory calculations, we investigated how this binary solid system behaves at elevated pressures and whether pressure alone can explain its mechanochemicalThe reactivity of organic solids under mechanochemical conditions remains very little understood, though many processes have been found empirically. Importantly, it is not well understood how mechanical treatment induces experimentally observed chemical transformations, and if the elevated pressures arising at the point of impact can play a role in the transformation. To understand this aspect of the mechanochemical reactions, the same compounds need to be explored under high pressure conditions. As a model system, we considered the reaction between the bis(4-chlorophenyl) disulfide and bis(2-nitrophenyl) disulfide. A powder mixture of these two compounds is known to undergo a disulfide exchange reaction under ball milling conditions. Using a combination of X-ray powder diffraction and dispersion-corrected density functional theory calculations, we investigated how this binary solid system behaves at elevated pressures and whether pressure alone can explain its mechanochemical reactivity.zeige mehrzeige weniger

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Metadaten
Autor*innen:Kevin Linberg
Koautor*innen:Adam Michalchuk, Franziska Emmerling, A. Gaydamaka, A. Belenguer, N. Giordano, B. Zakharov, E. Boldyreva
Dokumenttyp:Vortrag
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2021
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.3 Strukturanalytik
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Density-functional theory; High Pressure; Mechanochemistry
Themenfelder/Aktivitätsfelder der BAM:Material
Veranstaltung:International Scientific Student Conference 2021
Veranstaltungsort:Online meeting
Beginndatum der Veranstaltung:12.04.2021
Enddatum der Veranstaltung:23.04.2021
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:28.04.2021
Referierte Publikation:Nein
Eingeladener Vortrag:Nein
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