Amine-functionalized benzimidazolium salts: Synthesis, structural characterization, hirshfeld surface analysis and theoretical studies

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dc.authoridAygün, Muhittin/0000-0001-9670-9062;
dc.authorwosidAygün, Muhittin/P-3605-2019
dc.authorwosidBarut Celepci, Duygu/M-6189-2017
dc.contributor.authorCelepci, Duygu Barut
dc.contributor.authorYigit, Beyhan
dc.contributor.authorYigit, Murat
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorAygun, Muhittin
dc.date.accessioned2024-08-04T20:50:13Z
dc.date.available2024-08-04T20:50:13Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe benzimidazolium salts were prepared by quaternazition of 1-(2-diisopropylaminoethyl)benzimidazoles in N,N-dimethylformamide with alkyl halides. The salts were characterized spectroscopically and their crystal structures were determined by the single-crystal X-ray diffraction method. The H-1 NMR and C-13 NMR and FT-IR features were also characterized by using Density Functional Theory at B3LYP level with 6-31G* basis set and were compared to the experimental ones. Detailed vibrational assignments of the wavenumbers were performed based on the potential energy distribution (PED) analysis. Quantum chemistry calculations of geometries, electronic properties (FMOs) and reactivity features of the compounds were investigated using the same level of the DFT theory. Natural bond orbital (NBO) analysis was used to analyze the stability of the molecules arising from hyperconjugative interactions and charge delocalization. Global reactivity descriptors were calculated to understand the biological activity behaviors. Additionally, the 3D Hirshfeld surfaces and the associated 2D fingerprint plots were carried out to obtain an insight into the behavior of the interactions in the compounds. A predictive study for the biological activities of the compounds was done using PASS online software and compared to the DFT results. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipDokuz Eylul University [2010.KB.FEN.13]en_US
dc.description.sponsorshipThe authors thank Dokuz Eylul University for the use of the Rigaku Oxford Xcalibur Eos Diffractometer (purchased under University Research Grant No: 2010.KB.FEN.13) .en_US
dc.identifier.doi10.1016/j.molstruc.2021.130460
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85105115977en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130460
dc.identifier.urihttps://hdl.handle.net/11616/99907
dc.identifier.volume1239en_US
dc.identifier.wosWOS:000663587200015en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-Heterocyclic carbeneen_US
dc.subjectSpectral investigationen_US
dc.subjectCrystal structureen_US
dc.subjectDFTen_US
dc.subjectHirshfeld analysisen_US
dc.subjectPASS onlineen_US
dc.titleAmine-functionalized benzimidazolium salts: Synthesis, structural characterization, hirshfeld surface analysis and theoretical studiesen_US
dc.typeArticleen_US

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