Synthesis, experimental, theoretical characterization and biological activities of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione

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dc.authoridorek, cahit/0000-0002-3854-1537
dc.authoridKoparir, Metin/0000-0003-1031-783X
dc.authoridKoparir, Pelin/0000-0002-3981-9748
dc.authorwosidkoparir, Pelin/AAA-3258-2019
dc.authorwosidorek, cahit/AAA-3532-2019
dc.authorwosidKoparir, Metin/W-7674-2018
dc.authorwosidKoparir, Pelin/HTM-2176-2023
dc.contributor.authorKoparir, Metin
dc.contributor.authorOrek, Cahit
dc.contributor.authorKoparir, Pelin
dc.contributor.authorSarac, Kamiran
dc.date.accessioned2024-08-04T20:41:38Z
dc.date.available2024-08-04T20:41:38Z
dc.date.issued2013
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThis work presents the characterization of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by DFT calculations with respect to the selected torsion angle, which was varied from -180 degrees to +180 degrees in steps of 10 degrees. The energetic behavior of III 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 predicted nonlinear optical properties of III are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities. (C) 2012 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2012.12.052
dc.identifier.endpage531en_US
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid23352922en_US
dc.identifier.scopus2-s2.0-84962449566en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage522en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.12.052
dc.identifier.urihttps://hdl.handle.net/11616/97253
dc.identifier.volume105en_US
dc.identifier.wosWOS:000317545400070en_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.subject4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thioneen_US
dc.subjectDFTen_US
dc.subjectNMRen_US
dc.subjectIR spectraen_US
dc.subjectBiological effectsen_US
dc.titleSynthesis, experimental, theoretical characterization and biological activities of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thioneen_US
dc.typeArticleen_US

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