Synthesis, Structural, and Spectroscopic (FT-IR, NMR, and UV) Characterization of 1-(Cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole by Experimental Techniques and Quantum Chemical Calculations

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dc.authoriddayan, osman/0000-0002-0764-1965
dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.contributor.authorOzdemir, Namik
dc.contributor.authorDayan, Osman
dc.contributor.authorDemirmen, Selin
dc.date.accessioned2025-01-27T20:45:44Z
dc.date.available2025-01-27T20:45:44Z
dc.date.issued2016
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title compound (II), 1-(cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole (C19H21N3), was synthesized via N-alkylation of 2-(pyridin-2-yl)-1H-benzo[d] imidazole (I). Both compounds I and II were characterized by IR, NMR and UV-vis spectroscopy. Solid-state structure of compound II was determined by single-crystal X-ray diffraction technique. Furthermore, quantum chemical calculations employing density functional theory (DFT/B3LYP) method with the 6-311++G(d, p) basis set were performed for the theoretical characterization of the molecular and spectroscopic features of the compounds. Using the TD-DFT method, electronic absorption spectra of the compounds have been predicted at same level. When the obtained results were compared with the experimental findings, it is seen that theoretical results support the experimental data and a good agreement exists between them.
dc.description.sponsorshipCanakkale Onsekiz Mart University Scientific Research Projects Commission [FYL-2013-24]; University Research Fund [F-279]
dc.description.sponsorshipThis research has been supported by Canakkale Onsekiz Mart University Scientific Research Projects Commission (Project No. FYL-2013-24). We acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS II diffractometer (purchased under grant No. F-279 of the University Research Fund).
dc.identifier.doi10.1134/S0030400X16050209
dc.identifier.endpage720
dc.identifier.issn0030-400X
dc.identifier.issn1562-6911
dc.identifier.issue5
dc.identifier.scopus2-s2.0-84969626124
dc.identifier.scopusqualityQ4
dc.identifier.startpage706
dc.identifier.urihttps://doi.org/10.1134/S0030400X16050209
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24700
dc.identifier.volume120
dc.identifier.wosWOS:000379018800005
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofOptics and Spectroscopy
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectMolecular-Orbital Methods
dc.subjectBenzimidazole Derivatives
dc.subjectEfficient Implementation
dc.subjectExcitation-Energies
dc.subjectInhibition
dc.subjectSpectra
dc.subjectRaman
dc.titleSynthesis, Structural, and Spectroscopic (FT-IR, NMR, and UV) Characterization of 1-(Cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole by Experimental Techniques and Quantum Chemical Calculations
dc.typeArticle

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