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Research Highlight

On-Surface Cyclodehydrogenation Reaction Pathway Determined by Selective Molecular Deuterations

Scientific Achievement

Selective deuterations were exploited to synthesize graphene nanoribbons (GNRs) on Au(111) surface with a specific H/D pattern on the edges, allowing for determination of the exact pathway of the cyclodehydrogenation reaction.

Significance and Impact

This work clarifies the on-surface cyclodehydrogenation process within the framework of pericyclic reactions to pave a way for realizing p-extended graphitic scaffolds with designed structures having desirable functions.

Research Details

Atomically precise GNRs were synthesized on Au(111) surface using selectively deuterated molecular precursors.
Specific H/D patterns on GNRs were characterized with scanning tunneling microscopy, Raman spectroscopy, and DFT calculations.
Reaction pathways determined by in situ mass spectroscopy and CI-NEB calculations of energy profiles.
 
C. Ma, Z. Xiao, P. V. Bonnesen, L. Liang, A. A. Puretzky, J. Huang, M. Kolmer, B. G. Sumpter, W. Lu, K. Hong, J. Bernholc, A.-P. Li. Chemical Science, 12 15637 (2021). DOI: 10.1039/D1SC04908A