A new derivative of 1-allyl-3-methylimidazolium chloride as ionic liquid compound: Synthesis, physical properties and DFT studies

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dc.authorid0000-0001-8538-2084
dc.authorid0000-0002-9747-4901
dc.contributor.authorYildiz, Murat
dc.contributor.authorGumustas, Sila
dc.contributor.authorKinal, Armagan
dc.contributor.authorAlp, Serap
dc.date.accessioned2025-05-07T10:22:34Z
dc.date.available2025-05-07T10:22:34Z
dc.date.issued2024
dc.departmentEge Üniversitesi, Fen Fakültesi, Kimya Bölümü
dc.description.abstractThis study aimed to improve the physical properties of 1-allyl-3-methylimidazolium chloride (AMIMCl) by synthesizing a new derivative, 1-allyl-2-hydroxymethyl-3-methylimidazolium chloride (AHMMIMCl). The synthesized AHMMIMCl was characterized using FT-IR, (HNMR)-H-1, (CNMR)-C-13, TGA, and DSC techniques, and its physical and computational properties were compared with those of AMIMCl. Experimentally, AHMMIMCl exhibited a lower viscosity (Delta eta =267.57 cP), a significantly reduced melting point (Delta T =similar to 100 degrees C), and lower conductivity (Delta(sigma max)=30.72 mS.cm(-1) at 25 degrees C). The stable geometries of the cations, ion-pairs, and dimer structures were estimated employing DFT methods. The nature of the cation-anion interaction was analyzed by the natural bond orbital (NBO) and electrostatic potential (ESP) analyses. The physical properties of the newly synthesized compound are found to be in agreement with DFT calculations. Additionally, the new derivative demonstrated enhanced viscosity and melting point compared to the parent compound (AMIMCl), with no significant alteration observed in the hydrogen bond length within the anion-cation interaction. These results indicate the potential applicability of the new product as a substitute for AMIMCl.
dc.identifier.citationYıldız, M., Gümüştaş, S., Kınal, A., & Alp, S. (2025). A new derivative of 1-allyl-3-methylimidazolium chloride as ionic liquid compound: Synthesis, physical properties and DFT studies. Journal of Molecular Structure, 1321, 140110.
dc.identifier.doi10.1016/j.molstruc.2024.140110
dc.identifier.endpage11
dc.identifier.issn00222860
dc.identifier.issueSep
dc.identifier.scopus2-s2.0-85204880782
dc.identifier.scopusqualityQ1
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.140110
dc.identifier.urihttps://hdl.handle.net/11454/117209
dc.identifier.volume1321
dc.identifier.wosWOS:001328608700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGumustas, Sila
dc.institutionauthorKinal, Armagan
dc.institutionauthorid0000-0001-8538-2084
dc.institutionauthorid0000-0002-9747-4901
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject1-Allyl-3-methylimidazolium chloride
dc.subjectDFT
dc.subjectESP
dc.subjectIon-pair dimers
dc.subjectIonic liquids
dc.subjectNBO
dc.titleA new derivative of 1-allyl-3-methylimidazolium chloride as ionic liquid compound: Synthesis, physical properties and DFT studies
dc.typeArticle

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