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.…
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 |