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. 2024 Nov 5;15:9545. doi: 10.1038/s41467-024-53927-6

Fig. 5. Reaction pathway of room-temperature debromination and cyclodehydrogenation on Au(111).

Fig. 5

a The transformation of adsorption geometry and debromination to form surface-bound carbene intermediates. b, c Cyclodehydrogenation by the removal of α- or β-H. The corresponding calculated molecular structures including top and side views of the initial (IS), transition (TS), and intermediate (Int) states of the reactions are shown below the energy diagrams (CI-NEB method, see detailed settings in Methods). The reaction pathways of chemical structures are shown below the molecular structure models (The gray chemical structure represents the part of the molecule closer to the Au(111) surface).