Predicting Organometallic Intermediates in the Surface-Assisted Ullmann Coupling of Chrysene Isomers.

ABSTRACT: On-surface polymerization of functional organic molecules has been recently recognized as a promising route to persistent low-dimensional structures with tailorable properties. In this contribution, using the coarse-grained Monte Carlo simulation method, we study the initial stage of the Ullmann coupling of doubly halogenated chrysene isomers adsorbed on a catalytically active (111) crystalline surface. To that end, we focus on the formation of labile metal-organic precursor structures preceding the covalent bonding of chrysene monomers. Four monomeric chrysene units with differently distributed halogen substituents were probed in the simulations, and the resulting precursor structures were compared and quantified. Moreover, the effect of (pro)chirality of chrysene tectons on the structure

SUBMITTER: Lisiecki J 

PROVIDER: S-EPMC11013314 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature