Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide

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dc.authoridCirak, Prof.Dr. Cagri/0000-0002-4717-8602
dc.authoridSERT, YUSUF/0000-0001-8836-8667
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorSert, Yusuf
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorCirak, Cagri
dc.contributor.authorEskiyurt, Buse
dc.contributor.authorKurekci, Mehmet
dc.date.accessioned2025-03-23T19:34:42Z
dc.date.available2025-03-23T19:34:42Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractThe purpose of this study is to investigate the vibrational spectrum of tolbutamide by ab initio techniques in combination with experimental studies. The Fourier transform infrared spectra (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of tolbutamide have been obtained in the solid phase. Assignments have been found by the combination of the vibrational frequencies and the contribution of the potential energy distributions. Assignments have been compared with the theoretical and experimental results of similar structures as reported in the literature. Structural parameters such as bond lengths and angles, frequencies and infrared intensities and Raman activities of tolbutamide have been computed by density functional theory and Hartree-Fock methods using 6-311G++(d,p) and 6-31G(d) basis sets. The computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of tolbutamide frontier molecular orbitals (highest occupied and lowest unoccupied) and its energy gaps have been interpreted with the assistance of quantum chemical calculations.
dc.identifier.doi10.1080/17415993.2015.1050397
dc.identifier.endpage461
dc.identifier.issn1741-5993
dc.identifier.issn1741-6000
dc.identifier.issue4
dc.identifier.scopus2-s2.0-84930928940
dc.identifier.scopusqualityQ2
dc.identifier.startpage450
dc.identifier.urihttps://doi.org/10.1080/17415993.2015.1050397
dc.identifier.urihttps://hdl.handle.net/11486/5714
dc.identifier.volume36
dc.identifier.wosWOS:000356231000011
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofJournal of Sulfur Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectdensity functional theory
dc.subjecttolbutamide
dc.subjectHartree-Fock method
dc.subjectFourier transform infrared spectra
dc.subjectRaman spectra
dc.titleStructural optimization and vibrational analysis of an antidiabetic drug: tolbutamide
dc.typeArticle

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