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

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dc.contributor.authorThomas, Michael
dc.contributor.authorLagones, Thomas
dc.contributor.authorJudd, Martyna
dc.contributor.authorMorshedi, Mahbod
dc.contributor.authorO'Mara, Megan
dc.contributor.authorWhite, Nicholas
dc.date.accessioned2023-02-12T23:48:17Z
dc.date.issued2017
dc.date.updated2021-12-02T05:02:58Z
dc.description.abstractA 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-HO hydrogen bondsen_AU
dc.description.sponsorshipThis work was supported by the Australian National University and the Australian Research Council(DE170100200 to NGW).en_AU
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn1861-4728en_AU
dc.identifier.urihttp://hdl.handle.net/1885/285144
dc.language.isoen_AUen_AU
dc.publisherWileyen_AU
dc.relationhttp://purl.org/au-research/grants/arc/DE170100200en_AU
dc.rights© 2017Wiley-VCHVerlag GmbH&Co. KGaA,Weinheimen_AU
dc.sourceChemistry - An Asian Journalen_AU
dc.titleHydrogen bond-Driven Self-Assembly between Amidinium Cations and Carboxylate Anions: A Combined Molecular Dynamics, NMR Spectroscopy, and Single Crystal X-ray Diffraction Studyen_AU
dc.typeJournal articleen_AU
local.bibliographicCitation.issue13en_AU
local.bibliographicCitation.lastpage1597en_AU
local.bibliographicCitation.startpage1587en_AU
local.contributor.affiliationThomas, Michael, College of Science, ANUen_AU
local.contributor.affiliationLagones, Thomas, College of Science, ANUen_AU
local.contributor.affiliationJudd, Martyna, College of Science, ANUen_AU
local.contributor.affiliationMorshedi, mahbod, College of Science, ANUen_AU
local.contributor.affiliationO'Mara, Megan, College of Science, ANUen_AU
local.contributor.affiliationWhite, Nicholas, College of Science, ANUen_AU
local.contributor.authoruidThomas, Michael, u5201227en_AU
local.contributor.authoruidLagones, Thomas, u5389352en_AU
local.contributor.authoruidJudd, Martyna, u5811866en_AU
local.contributor.authoruidMorshedi, mahbod, u4941454en_AU
local.contributor.authoruidO'Mara, Megan, u4022190en_AU
local.contributor.authoruidWhite, Nicholas, u1011016en_AU
local.description.embargo2099-12-31
local.description.notesImported from ARIESen_AU
local.identifier.absfor000000 - Internal ANU use onlyen_AU
local.identifier.ariespublicationa383154xPUB6499en_AU
local.identifier.citationvolume12en_AU
local.identifier.doi10.1002/asia.201700406en_AU
local.identifier.scopusID2-s2.0-85019624872
local.identifier.thomsonID000405717500024
local.publisher.urlhttps://www.wiley.com/en-gben_AU
local.type.statusPublished Versionen_AU

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