Monitoring C-C coupling in catalytic reactions via machine-learned infrared spectroscopy.

ABSTRACT: Tracking atomic structural evolution along chemical transformation pathways is essential for optimizing chemical transitions and enhancing control. However, molecule-level knowledge of structural rearrangements during chemical processes remains a great challenge. Here, we couple infrared spectroscopy as a non-invasive method to probe molecular transformations, with a machine-learned protocol to immediately map the spectroscopic fingerprints to atomistic structures. From the theoretical perspective, we demonstrate it here with the example of C-C coupling in catalytic reactions, elucidating various structural conformations along dynamic trajectories. Within the transferable application to the specific CO-CO dimerization reaction, the structural and energetic variations of the critical chemic

SUBMITTER: Yang L 

PROVIDER: S-EPMC11737394 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature