Theoretical and experimental investigations on vibrational and structural properties of tolazamide

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dc.authoridCirak, Prof.Dr. Cagri/0000-0002-4717-8602
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridSERT, YUSUF/0000-0001-8836-8667
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorSert, Yusuf
dc.contributor.authorKurekci, Mehmet
dc.contributor.authorEskiyurt, Buse
dc.contributor.authorCirak, Cagri
dc.date.accessioned2025-03-23T19:40:48Z
dc.date.available2025-03-23T19:40:48Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractIn this paper, vibrational spectra of tolazamide have been investigated by ab initio techniques in combination with experimental studies. Data on the FT-IR spectra (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of tolazamide have been obtained in the solid phase. Assignments corresponding to the vibrational frequencies have been found and interpreted by the contribution of the potential energy distributions. The theoretical results are compared X-ray experimental data for this. Structural parameters such as bond lengths and angles, frequencies and intensities regarding Raman and IR spectra of the compound have been computed by density functional theory and Hartree-Fock methods with 6-311G++(d,p) and 6-31G(d) basis sets. They have been observed that the computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of frontier molecular orbitals (highest occupied and lowest unoccupied) have been presented and interpreted. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2015.04.028
dc.identifier.endpage95
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84928995343
dc.identifier.scopusqualityQ1
dc.identifier.startpage87
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.04.028
dc.identifier.urihttps://hdl.handle.net/11486/6416
dc.identifier.volume1095
dc.identifier.wosWOS:000356105600011
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.subjectTolazamide
dc.subjectFT-IR spectra
dc.subjectRaman spectra
dc.subjectHartree-Fock method
dc.subjectDensity functional theory
dc.titleTheoretical and experimental investigations on vibrational and structural properties of tolazamide
dc.typeArticle

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