Hydrogen bond-Driven Self–Assembly between Amidinium Cations and Carboxylate Anions: A Combined Molecular Dynamics, NMR Spectroscopy, and Single Crystal X-ray Diffraction Study

Michael Thomas, Thomas Anglim Lagones, Martyna Judd, Mahbod Morshedi, Megan L. O'Mara*, Nicholas G. White

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    23 Citations (Scopus)

    Abstract

    A combination of molecular dynamics (MD), NMR spectroscopy, and single crystal X-ray diffraction (SCXRD) techniques was used to probe the self–assembly of para- and meta-bis(amidinium) compounds with para-, meta-, and ortho-dicarboxylates. Good concordance was observed between the MD and experimental results. In DMSO solution, the systems form several rapidly exchanging assemblies, in part because a range of hydrogen bonding interactions is possible between the amidinium and carboxylate moieties. Upon crystallization, the majority of the systems form 1D supramolecular polymers, which are held together by short N−H⋅⋅⋅O hydrogen bonds.

    Original languageEnglish
    Pages (from-to)1587-1597
    Number of pages11
    JournalChemistry - An Asian Journal
    Volume12
    Issue number13
    DOIs
    Publication statusPublished - 4 Jul 2017

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