Influence of odd-even effect and intermolecular interactions in 2D molecular layers of bisamide organogelators

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dc.authorid0000-0001-9430-4096en_US
dc.authorid0000-0003-4832-0479en_US
dc.authorid0000-0002-5647-7559
dc.contributor.authorKocasoy, Volga
dc.contributor.authorDedeoğlu, Burcu
dc.contributor.authorOrdu, Öznur Demir
dc.contributor.authorAviyente, Viktorya
dc.date.accessioned2021-06-23T19:50:11Z
dc.date.available2021-06-23T19:50:11Z
dc.date.issued2018
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.description.abstractOrganogelators have a wide range of use in everyday life including drug delivery and controlled release, surface coating and paper industry. In this study, a series of model bisamides have been analyzed as potential organogelators. These molecules are connected by odd and even numbered methylene units (n) in length ranging from 2 to 9. By constructing layers of those molecules along the growth direction we provide an insight into the self-assembly process. A complete systematic analysis of the computational results with B3LYP/6-311+G** suggests that the self-assembly of these potential organogelators is influenced by the odd-even effect, the relative direction of amide carbonyl groups, the bridging spacer chain length and the presence of a chiral alpha carbon. The aforementioned factors alter the strength of the intermolecular hydrogen bonds as well as the van der Waals interactions, which in turn may affect the self-assembly process of gelation and result in the formation of aggregates with different shapes. It is found that molecules with short central chains have an energetic preference for antiparallel arrangement over their parallel analogues as a result of stronger hydrogen bonding interactions. As the central chain elongates, the free energy difference between antiparallel and parallel structures decreases suggesting a compromise between hydrogen bonding and van der Waals interactions. The complete structural analysis suggests ribbon-like structures for achiral even-antiparallel and woven-like structures for odd-parallel systems, respectively. Upon creation of asymmetry on the alpha carbon, a twisted ribbon-like and a coiled coil-like structure are observed for even and odd systems, respectively. Our computational results are in accordance with the experimental results and provide an insight into the self-assembly of layers of bisamides.en_US
dc.identifier.doi10.1039/c8ra06224b
dc.identifier.endpage35204en_US
dc.identifier.issn2046-2069
dc.identifier.issue61en_US
dc.identifier.scopus2-s2.0-85055056068en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage35195en_US
dc.identifier.urihttps://doi.org/10.1039/c8ra06224b
dc.identifier.urihttps://hdl.handle.net/20.500.12491/9722
dc.identifier.volume8en_US
dc.identifier.wosWOS:000448348600049en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorOrdu, Öznur Demir
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofRsc Advancesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBond Orbital Analysisen_US
dc.subjectAb-Initio
dc.subjectChain-Length
dc.subjectGelation
dc.subjectCrystallization
dc.subjectDispersion
dc.subjectMorphology
dc.subjectDelivery
dc.subjectSet
dc.titleInfluence of odd-even effect and intermolecular interactions in 2D molecular layers of bisamide organogelatorsen_US
dc.typeArticleen_US

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