Identification of Topotactic Surface-Confined Ullmann-Polymerization.
density functional calculations
kinetics
reaction mechanisms
surface chemistry
time-resolved spectroscopy
Journal
Small (Weinheim an der Bergstrasse, Germany)
ISSN: 1613-6829
Titre abrégé: Small
Pays: Germany
ID NLM: 101235338
Informations de publication
Date de publication:
Oct 2021
Oct 2021
Historique:
revised:
21
07
2021
received:
25
05
2021
pubmed:
4
9
2021
medline:
4
9
2021
entrez:
3
9
2021
Statut:
ppublish
Résumé
On-surface Ullmann coupling is an established method for the synthesis of 1D and 2D organic structures. A key limitation to obtaining ordered polymers is the uncertainty in the final structure for coupling via random diffusion of reactants over the substrate, which leads to polymorphism and defects. Here, a topotactic polymerization on Cu(110) in a series of differently-halogenated para-phenylenes is identified, where the self-assembled organometallic (OM) reactants of diiodobenzene couple directly into a single, deterministic product, whereas the other precursors follow a diffusion driven reaction. The topotactic mechanism is the result of the structure of the iodine on Cu(110), which controls the orientation of the OM reactants and intermediates to be the same as the final polymer chains. Temperature-programmed X-ray photoelectron spectroscopy and kinetic modeling reflect the differences in the polymerization regimes, and the effects of the OM chain alignments and halogens are disentangled by Nudged Elastic Band calculations. It is found that the repulsion or attraction between chains and halogens drive the polymerization to be either diffusive or topotactic. These results provide detailed insights into on-surface reaction mechanisms and prove the possibility of harnessing topotactic reactions in surface-confined Ullmann polymerization.
Identifiants
pubmed: 34477325
doi: 10.1002/smll.202103044
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2103044Subventions
Organisme : Ministero degli Affari Esteri e della Cooperazione Internazionale
Informations de copyright
© 2021 Wiley-VCH GmbH.
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