Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

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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.authorKurekci, Mehmet
dc.contributor.authorEskiyurt, Buse
dc.contributor.authorSert, Yusuf
dc.contributor.authorCirak, Cagri
dc.date.accessioned2025-03-23T19:37:59Z
dc.date.available2025-03-23T19:37:59Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractIn present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. (C) 2014 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2014.06.152
dc.identifier.endpage146
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid25062059
dc.identifier.scopus2-s2.0-84904994926
dc.identifier.scopusqualityQ1
dc.identifier.startpage137
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.06.152
dc.identifier.urihttps://hdl.handle.net/11486/6062
dc.identifier.volume135
dc.identifier.wosWOS:000343337700019
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectGliclazide
dc.subjectFT-IR spectra
dc.subjectLaser-Raman spectra
dc.subjectHartree-Fock
dc.subjectDensity functional theory
dc.titleExperimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide
dc.typeArticle

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