Conformational Plasticity of Hydrogen Bonded Bis-urea Supramolecular Polymers
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- 作者：Patrick Brocorens ; Mathieu Linares ; Carine Guyard-Duhayon ; R茅gis Guillot ; Bruno Andrioletti ; Dominique Suhr ; Benjamin Isare ; Roberto Lazzaroni ; Laurent Bouteiller
- 刊名：The Journal of Physical Chemistry B
- 出版年：2013
- 出版时间：May 2, 2013
- 年：2013
- 卷：117
- 期：17
- 页码：5379-5386
- 全文大小：485K
- 年卷期：v.117,no.17(May 2, 2013)
- ISSN：1520-5207
文摘
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.