Molecular structure analysis of the chlorhexidine salts

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dc.contributor.authorRashidnejad, Hen_AU
dc.contributor.authorRamezanitaghartapeh, Men_AU
dc.contributor.authorMokarizadeh, Men_AU
dc.contributor.authorPrice, JRen_AU
dc.contributor.authorSöhnel, Ten_AU
dc.contributor.authorMahon, PJen_AU
dc.date.accessioned2023-11-20T23:48:15Zen_AU
dc.date.available2023-11-20T23:48:15Zen_AU
dc.date.issued2023-10-15en_AU
dc.date.statistics2023-06-23en_AU
dc.descriptionPreprint version from SSRN attached.en_AU
dc.description.abstractNovel organic salts comprising of chlorhexidine di-cation (CHX) with perchlorate H2CHX(ClO4)2·2H2O (CHXPC) and hydrogen citrate H2CHX(C6H6O7).H2O (CHXHC) were prepared, and their crystal structures studied. Despite extensive applications of chlorhexidine as an antimicrobial agent, CHXPC and CHXHC are amongst just a few reported crystal structures containing CHX that have been characterized so far. Exhibiting different structural patterns in their crystal packing, the CHXPC and CHXHC was distinguishable from one another with U- and S- shaped conformations, respectively. Their wide variety of hydrogen bonds were investigated from different point of views, among which were the overall structure of the salts, di-cations and oxyanions, and also their capability of forming 2D- and 3D-frameworks of hydrogen bonding. In addition, multifurcated multi-centered hydrogen bonding, such as bifurcated three-centered and trifurcated four-centered hydrogen bonds were observed in the structures of CHXPC and CHXHC as well. In comparison with normal single hydrogen bonding, the multifurcated hydrogen bonding indicated more flexibility with arrangements in their geometry. The hydrogen bonds containing oxygen-oxygen as donor and acceptor (O ̶ H···O) were employed to estimate their acidity (pKa) and strength (EHB) with different directionality. Hirshfeld surface analysis (HSA) was also used to confirm the intermolecular interactions in the structures of CHXPC and CHXHC. © 2023 Elsevier B.V.en_AU
dc.description.sponsorshipWe thank the Australian Synchrotron, Victoria, Australia for use of the MX2 beamline with which the crystallographic data for both CHXPC (II) and CHXHC (III) were collected.en_AU
dc.identifier.articlenumber135830en_AU
dc.identifier.citationRashidnejad, H., Ramezanitaghartapeh, M., Mokarizadeh, M., Price, J. R., Söhnel, T., & Mahon, P. J. (2023). Molecular structure analysis of the chlorhexidine salts. Journal of Molecular Structure, 1290, 135830. doi:10.1016/j.molstruc.2023.135830en_AU
dc.identifier.issn0022-2860en_AU
dc.identifier.journaltitleJournal of Molecular Structureen_AU
dc.identifier.urihttps://papers.ssrn.com/sol3/papers.cfm?abstract_id=4377422en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15215en_AU
dc.identifier.volume1290en_AU
dc.language.isoenen_AU
dc.publisherElsevier. B. Ven_AU
dc.relation.urihttps://doi.org/10.1016/j.molstruc.2023.135830en_AU
dc.subjectSaltsen_AU
dc.subjectCrystal structureen_AU
dc.subjectHydrogenen_AU
dc.subjectBondingen_AU
dc.subjectSurfacesen_AU
dc.subjectDentistryen_AU
dc.subjectDiseasesen_AU
dc.titleMolecular structure analysis of the chlorhexidine saltsen_AU
dc.typeJournal Articleen_AU
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