Spectroscopic and DFT study on molecular structure of 1-(o-tolyl) thiourea molecule

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dc.contributor.authorBahceli, Semiha
dc.contributor.authorSarikaya, Ebru Karakas
dc.contributor.authorDereli, Omer
dc.contributor.authorOzturan, Feride Pinar
dc.date.accessioned2024-02-23T14:13:17Z
dc.date.available2024-02-23T14:13:17Z
dc.date.issued2020
dc.departmentNEÜen_US
dc.description.abstractThe molecule 1-(o-Tolyl)thiourea, (C-8 H-10 N-2 S), which is biologically active, was investigated experimentally using the infrared and Raman spectroscopies and theoretically by performing at the B3LYP/6-311++G (d,p) level of theory. In this framework, the geometrical conformational analysis of the title molecule pointed out the most stable conformation with the energy of -818.732369 Hartree and the dipole moment of 5.431104 Debye. Additionally, the vibrational frequencies were calculated and compared with experimental values and a good agreement between the measured and calculated values for the molecule 1-(o-Tolyl)thiourea were obtained. Furthermore, some thermodynamic parameters of the title molecule were calculated at the mention level of the theory. (C) 2020 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipBAP (Scientific Research Projects Coordinator), Konya Necmettin Erbakan University (Konya) (Konya/TURKEY) [161710003]en_US
dc.description.sponsorshipThis work was financially supported by the BAP (Scientific Research Projects Coordinator), Konya Necmettin Erbakan University (Konya) (Project number: 161710003) (Konya/TURKEY).en_US
dc.identifier.doi10.1016/j.molstruc.2020.128315
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85084174051en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128315
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12370
dc.identifier.volume1216en_US
dc.identifier.wosWOS:000548598300010en_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.subject1-(O-Tolyl)Thioureaen_US
dc.subjectFtir And Ft-Raman Spectroscopiesen_US
dc.subjectDft Methoden_US
dc.subjectConformational Analysisen_US
dc.titleSpectroscopic and DFT study on molecular structure of 1-(o-tolyl) thiourea moleculeen_US
dc.typeArticleen_US

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