Synthesis, experimental and theoretical characterization of an unsymmetrical bis-benzimidazolium nitrate salt

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dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.contributor.authorOzdemir, Namik
dc.contributor.authorKaratas, Mert Olgun
dc.contributor.authorKucukbay, Hasan
dc.date.accessioned2024-08-04T20:53:07Z
dc.date.available2024-08-04T20:53:07Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractA bis-benzimidazolium nitrate salt was isolated and then characterized by FT-IR, NMR, LC-MS and UV-Vis. spectroscopies and elemental analysis. Geometry of the compound has been confirmed by single crystal X-ray study. The electronic structure and solution spectra have been supported by DFT and TDDFT calculations at HSEH1PBE/cc-pVDZ level of theory. The two-dimensional fingerprint plots associated with the Hirshfeld surface analysis of the compound elegantly quantify the interactions within the crystal structure, revealing significant similarities in the interactions. Structural parameters and spectroscopic properties of the compound are well represented by DFT and TD-DFT calculations.en_US
dc.description.sponsorshipScientific Research Projects Unit of Ondokuz Mayis University [PYO.FEN.1906.19.001]; Ondokuz Mayis _Universitesien_US
dc.description.sponsorshipThis study was supported by Scientific Research Projects Unit of Ondokuz Mayis University (Project No: PYO.FEN.1906.19.001). Ondokuz Mayis _Universitesi.en_US
dc.identifier.doi10.1080/15421406.2022.2142748
dc.identifier.endpage35en_US
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85141661462en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage25en_US
dc.identifier.urihttps://doi.org/10.1080/15421406.2022.2142748
dc.identifier.urihttps://hdl.handle.net/11616/100983
dc.identifier.volume758en_US
dc.identifier.wosWOS:000880210700001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Crystals and Liquid Crystalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzimidazoleen_US
dc.subjectbenzimidazolium salten_US
dc.subjectDFTen_US
dc.subjectspectroscopyen_US
dc.subjectX-ray crystallographyen_US
dc.titleSynthesis, experimental and theoretical characterization of an unsymmetrical bis-benzimidazolium nitrate salten_US
dc.typeArticleen_US

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