Conformational Plasticity of Hydrogen Bonded Bis-urea Supramolecular Polymers
2013 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 117, no 17, 5379-5386 p.Article in journal (Refereed) Published
We report a detailed structural investigation of supramolecular polymers formed by hydrogen bonded self assembly of bis-urea monomers The careful exploration of the energy landscape by molecular mechanics/molecular dynamics (MM/MD) simulations has allowed us to identify three distinct self assembled structures of similar stabilities. These structures have been compared to X-ray crystal data. We observe that a slight change in the molecular structure can favor a particular structure over the others. Detailed analysis shows that hydrogen bonds stabilize all three structures to a similar extent Therefore, it is the interactions among the lateral substituents, and with the filament environment, that are the decisive factors in the competition between the possible self-assembled structures. This study constitutes a clear reminder that the conformation of a supramolecular polymer is a sensitive function of the molecular structure and may significantly differ from the solid-state conformation of a model compound.
Place, publisher, year, edition, pages
American Chemical Society , 2013. Vol. 117, no 17, 5379-5386 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-93964DOI: 10.1021/jp401915yISI: 000318536700069OAI: oai:DiVA.org:liu-93964DiVA: diva2:628285
Funding Agencies|Science Policy Office of the Belgian Federal Government|IAP 7/05|OPTI2MAT Excellence Program of Region Wallonne||FNRS-FRFC||project BalanceSupra|ANR-12-BS08-0019-01|SERC (Swedish e-Science Research Center)||2013-06-132013-06-132013-06-13