6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazole: Synthesis, experimental, theoretical characterization and biological activities

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dc.authoridKoparir, Pelin/0000-0002-3981-9748
dc.authoridorek, cahit/0000-0002-3854-1537
dc.authoridKaratepe, Mustafa/0000-0001-6358-5913
dc.authoridCansız, Ahmet/0000-0002-3692-6740
dc.authorwosidkoparir, Pelin/AAA-3258-2019
dc.authorwosidKoparir, Pelin/HTM-2176-2023
dc.authorwosidorek, cahit/AAA-3532-2019
dc.authorwosidKaratepe, Mustafa/HII-5655-2022
dc.authorwosidCansız, Ahmet/W-7687-2018
dc.contributor.authorCansiz, Ahmet
dc.contributor.authorCetin, Ahmet
dc.contributor.authorOrek, Cahit
dc.contributor.authorKaratepe, Mustafa
dc.contributor.authorSarac, Kamiran
dc.contributor.authorKus, Alper
dc.contributor.authorKoparir, Pelin
dc.date.accessioned2024-08-04T20:41:37Z
dc.date.available2024-08-04T20:41:37Z
dc.date.issued2012
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe molecular geometry, vibrational frequencies, and gauge including atomic orbital (CIAO) H-1 and C-13 NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis sets, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters and the theoretical vibrational frequencies, and H-1 and C-13 NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from -180 degrees to +180 degrees in steps of 10 degrees. The energetic behavior of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The results obtained with these methods reveal that the PCM method provided more stable structure than Onsager's method. The title compound has been tested in vitro for biological effects. (C) 2012 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2012.07.016
dc.identifier.endpage615en_US
dc.identifier.issn1386-1425
dc.identifier.pmid22858608en_US
dc.identifier.scopus2-s2.0-84961981829en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage606en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.07.016
dc.identifier.urihttps://hdl.handle.net/11616/97240
dc.identifier.volume97en_US
dc.identifier.wosWOS:000310395800080en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazoleen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectNMRen_US
dc.subjectIR spectraen_US
dc.subjectBiological effectsen_US
dc.title6-Phenyl-3-(4-pyridyl)-1,2,4-triazolo-[3,4-b][1,3,4]thiadiazole: Synthesis, experimental, theoretical characterization and biological activitiesen_US
dc.typeArticleen_US

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