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Model Self-Assembly

Molecules that self-assemble form 2-D networks through a discrete series of intermediate stages

by Jyllian N. Kemsley
December 13, 2010 | A version of this story appeared in Volume 88, Issue 50

Molecules that self-assemble form two-dimensional networks through a discrete series of intermediate stages, a research group from the University of Strasbourg, in France, has determined (J. Am. Chem. Soc., DOI: 10.1021/ja107882e). Carlos-Andres Palma, Paolo Samorì, and Marco Cecchini used a computer model to simulate the crystallization of melamine and bis(N 1-hexyl­uracil) into a network of hexagons on a graphite surface to try to pinpoint effects that could aid rational design of 2-D and 3-D structures. In the system studied, the uracil moiety serves as a linker that is hydrogen-bonded to melamine molecules at the network’s vertices. As the network assembles, the molecules transition from a melted phase through a polymer stage and then to a network of various polygons before settling into thermodynamically stable hexagons. Because self-recognition by the molecules can frustrate the process, the researchers propose that using compounds that cannot hydrogen bond to themselves would enhance both the stability and the self-healing ability of supramolecular structures. The computational approach should help researchers compare the chemical nature of structural building blocks and the properties of the resulting architectures, the researchers say.

Melamine and bis(N1-hexyluracil) self-assemble into hexagons, with melamine at the vertices linked by the uracil compound.
Credit: J. Am. Chem. Soc.


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