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dc.contributor.authorGökçe Topkaya, Cansu
dc.contributor.authorAslan, Sema
dc.contributor.authorGöktürk, Tolga
dc.contributor.authorKıncal, Sultan
dc.contributor.authorHökelek, Tuncer
dc.contributor.authorGüp, Ramazan
dc.date.accessioned2023-10-03T11:27:20Z
dc.date.available2023-10-03T11:27:20Z
dc.date.issued2023en_US
dc.identifier.citationTopkaya, C. G., Aslan, S., Göktürk, T., Kıncal, S., Hökelek, T., & Güp, R. (2023). A New 1, 2, 4-Triazine-N-Oxide Compound: Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Supercapacitor Applications. Journal of Molecular Structure, 136689.en_US
dc.identifier.issn00222860
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.136689
dc.identifier.urihttps://hdl.handle.net/20.500.12809/10998
dc.description.abstractIn this paper, we report the one-step, metal catalyst-free synthesis of 6-(4-chlorophenyl)-3,3-dimethyl-4-(N-oxide)-1,2,3,4-tetrahydro-1,2,4-triazine using 2,4-dihydroxyacetophenone and p‑chloro isonitrosophenyl hydrazine and its full characterization including single crystal X-ray analysis. A simple and straightforward method for the synthesis is presented and the compound is obtained in a moderate yield and high purity. It's molecular and crystal structures were determined and found that It belongs to triclinic system P -1 space group with a = 5.9173 (2) Å, b = 13.3113 (4) Å, c = 14.3963 (4) Å, α = 97.583 (2) °, β = 93.207 (2) °, γ = 91.378 (2) °, Z = 4 and V = 1121.71 (6) Å3. In the crystal structure, the intermolecular N–H⋯O hydrogen bonds link the molecules into infinite chains along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (48.4 %), H⋯C/C⋯H (16.6 %), H⋯O/O⋯H (13.7 %) and H⋯CI/CI⋯H (11.0 %) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The electrochemical characterizations and the supercapacitor performances of the compound were also investigated. Although, the pretreated porous carbonaceous materials or nanostructures provide superior surface enhancement properties in terms of the electrode modifications for a wide range of electrochemical applications, here we found a better performance for the proposed single crystal hydrazone as an electrode modifier.en_US
dc.item-language.isoengen_US
dc.publisherElsevier B.V.en_US
dc.relation.isversionof10.1016/j.molstruc.2023.136689en_US
dc.item-rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,2,4-triazine-N-oxideen_US
dc.subjectSingle crystalen_US
dc.subjectHirshfeld surface analysisen_US
dc.subjectSupercapacitoren_US
dc.titleA new 1,2,4-triazine-n-oxide compound: Synthesis, crystal structure, Hirshfeld surface analysis and supercapacitor applicationsen_US
dc.item-typearticleen_US
dc.contributor.departmentMÜ, Fen Fakültesi, Moleküler Biyoloji ve Genetik Bölümüen_US
dc.contributor.authorID0000-0002-6834-4841en_US
dc.contributor.authorID0000-0002-7234-8079en_US
dc.contributor.authorID0000-0003-3865-9671en_US
dc.contributor.authorID0000-0001-5731-6733en_US
dc.contributor.institutionauthorGökçe Topkaya, Cansu
dc.contributor.institutionauthorAslan, Sema
dc.contributor.institutionauthorGöktürk, Tolga
dc.contributor.institutionauthorKıncal, Sultan
dc.contributor.institutionauthorGüp, Ramazan
dc.identifier.volume1295en_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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