title: Conformational plasticity of hydrogen bonded bis-urea supramolecular polymers.
abstract: 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.
authors.affiliation: Service de Chimie des Matériaux Nouveaux, Université de Mons/Materia Nova, Place du Parc, 20, B-7000 Mons, Belgium.
authors.forename: Patrick
authors.initials: P
authors.lastname: Brocorens
authors.forename: Mathieu
authors.initials: M
authors.lastname: Linares
authors.forename: Carine
authors.initials: C
authors.lastname: Guyard-Duhayon
authors.forename: Régis
authors.initials: R
authors.lastname: Guillot
authors.forename: Bruno
authors.initials: B
authors.lastname: Andrioletti
authors.forename: Dominique
authors.initials: D
authors.lastname: Suhr
authors.forename: Benjamin
authors.initials: B
authors.lastname: Isare
authors.forename: Roberto
authors.initials: R
authors.lastname: Lazzaroni
authors.forename: Laurent
authors.initials: L
authors.lastname: Bouteiller