Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea

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dc.authoridATIS, Murat/0000-0003-4429-6897
dc.authoridKaripcin, Fatma/0000-0002-4939-2514
dc.contributor.authorKaripcin, Fatma
dc.contributor.authorAtis, Murat
dc.contributor.authorSariboga, Bahtiyar
dc.contributor.authorCelik, Hasan
dc.contributor.authorTas, Murat
dc.date.accessioned2025-03-23T19:40:50Z
dc.date.available2025-03-23T19:40:50Z
dc.date.issued2013
dc.departmentSinop Üniversitesi
dc.description.abstractThe 1-benzoyl-3-furan-2-ylmethyl-thiourea (bftu) was synthesized and its structure was determined by elemental analyses, IR spectroscopy, H-1 and C-13 NMR spectroscopy and single crystal X-ray diffraction analysis. Also its antimicrobial activity was determined. We analyzed the optimized geometric structure and energies of bftu in the ground state as theoretically. Theoretical calculations were performed at the DFT level. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The nuclear magnetic resonance (NMR) chemical shifts of bftu molecule were calculated using the gauge-invariant-atomic orbital (GIAO) method in acetone solution and compared with the experimental data. The dipole moment, linear polarizability and first hyper polarizability values were also computed. (c) 2013 Elsevier B.V. All rights reserved.
dc.description.sponsorshipNevsehir University Scientific Research Projects Unit (BAP) [2012/6]
dc.description.sponsorshipWe thank the Nevsehir University Scientific Research Projects Unit (BAP, Project No.: 2012/6) for providing financial support. We also thank Assoc. Prof. Dr. Osman CANKO for Gaussian 09 calculation performed at Erciyes University, Kayseri, Turkey.
dc.identifier.doi10.1016/j.molstruc.2013.05.042
dc.identifier.endpage77
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84885050551
dc.identifier.scopusqualityQ1
dc.identifier.startpage69
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2013.05.042
dc.identifier.urihttps://hdl.handle.net/11486/6426
dc.identifier.volume1048
dc.identifier.wosWOS:000323468500011
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectThiourea
dc.subjectSpectroscopy
dc.subjectOptical properties
dc.subjectDFT
dc.subjectAntimicrobial activity
dc.titleStructural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea
dc.typeArticle

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