Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring.

ABSTRACT: In pursuit of accessible and interpretable methods for direct and real-time observation of mechanochemical reactions, we demonstrate a tandem spectroscopic method for monitoring of ball-milling transformations combining fluorescence emission and Raman spectroscopy, accompanied by high-level molecular and periodic density-functional theory (DFT) calculations, including periodic time-dependent (TD-DFT) modelling of solid-state fluorescence spectra. This proof-of-principle report presents this readily accessible dual-spectroscopy technique as capable of observing changes to the supramolecular structure of the model pharmaceutical system indometacin during mechanochemical polymorph transformation and cocrystallisation. The observed time-resolved in situ spectroscopic and kinetic data are suppo

SUBMITTER: Julien PA 

PROVIDER: S-EPMC10631231 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature