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Issue 18, 2019
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Structural analysis of helicene molecules adsorbed on symmetric surfaces

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Abstract

Helicenes are chiral polyaromatic hydrocarbon molecules which self-assemble into ordered monolayers on solid substrates, and are of current interest in the study of supramolecular systems and the development of smart materials. In this work we investigate the geometry of helicene monomers and stacked dimers on (111) facets of coinage metals. The geometry of the adsorbed molecules is shaped by the coupling of intermolecular dispersive forces, intramolecular steric repulsion between end rings and surface-molecule interactions. Thus, binding and stereospecificity outcomes vary broadly depending on the identity of molecule/surface pair. Overall, homochiral interactions are found to be more effective than heterochiral stacking, due to a better fit between the helical structures in like dimers. On a surface, this effect is enhanced by the flattening of surface-proximal molecular rings. However, our results show that the “sandwich” effect of the second molecular layer increases molecular footprints in the first layer, with potentially large implications in monolayer organization and surface commensuration.

Graphical abstract: Structural analysis of helicene molecules adsorbed on symmetric surfaces

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Article information


Submitted
15 Jan 2019
Accepted
27 Mar 2019
First published
27 Mar 2019

Phys. Chem. Chem. Phys., 2019,21, 9189-9199
Article type
Paper

Structural analysis of helicene molecules adsorbed on symmetric surfaces

E. Tuca and I. Paci, Phys. Chem. Chem. Phys., 2019, 21, 9189
DOI: 10.1039/C9CP00284G

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