Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 125, Issue 29, Pages 15934-15949Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c03973
Keywords
-
Funding
- National Science Centre, Poland [2018/31/B/ST4/01759]
Ask authors/readers for more resources
Functionalized polycyclic aromatic hydrocarbons (PAHs) are recognized as promising building blocks for surface-assisted polymerization reactions, and in this study, lattice Monte Carlo (MC) simulations were used to predict the metal-(halogenated)anthracene connections in Ullmann-type coupling reactions on metallic surfaces. By analyzing 50 positional isomers, various organometallic intermediates with different morphologies were identified, providing insights for designing low-dimensional covalent polymers with tunable properties.
Functionalized polycyclic aromatic hydrocarbons (PAHs) have been recently recognized as promising building blocks for surface-assisted polymerization reactions producing low-dimensional covalent structures with tailorable properties. In this work, we used the lattice Monte Carlo (MC) simulation method to predict the structure of the labile metal-(halogenated)anthracene connections preceding the formation of covalent polymers in the Ullmann-type coupling reaction occurring on catalytically active metallic surfaces. To that purpose, a coarse-grained model of mono-, di-, and trisubstituted anthracene monomers and two-coordinate metal atoms was proposed, in which these components were adsorbed on a triangular lattice. The formation of metal-organic nodes cementing the resulting superstructures was assumed to be dependent on the directionality of the short-range interactions assigned differently to PAH molecules. Our extensive MC simulations performed for the complete set of 50 positional isomers predicted various organometallic intermediates with morphologies ranging from cyclic oligomers, chains, ladders, ribbons to aperiodic networks and others. These results were compared with the analogous findings obtained for the smaller naphthalene unit. The outcome of the theoretical studies reported herein can be helpful in designing low-dimensional covalent polymers with tunable architecture and functions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available