Ingenieurwissenschaften und zugeordnete Tätigkeiten
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- 2021 (2) (entfernen)
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- Cocrystal (1)
- Density Functional Theory (1)
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- Fluorine Interaction (1)
- Hexafluorobenzen (1)
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Organisationseinheit der BAM
- 6.3 Strukturanalytik (2) (entfernen)
This work aims to investigate the role of F-F and F-π interactions in dictating structural and mechanical properties, through a combination of X-ray powder diffraction and dispersion-corrected density functional. As no benchmarking data exist for F-dominating organic system, we first assess how different functionals affect the mechanical properties of the material.
Control of ball milling conversions is required before the full potential of mechanochemical processing can be realized. It is well known that many parameters affect the outcome of mechanochemical polymorphism, but the energy of ball milling itself is often overlooked. We show here how this parameter alone can exert a significant influence on the polymorphic outcome of ball mill grinding by allowing the selective isolation of two polymorphic forms in their pure form under the same grinding conditions. Furthermore, we show how apparent mechanochemical equilibria can be deceptive. Our results clearly demonstrate the need for careful design and interpretation of ball milling experiments beyond current thinking.