Determination of the molecular structure and spectroscopic properties of capsaicin

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dc.authoridALIM, Bunyamin/0000-0002-4143-9787
dc.contributor.authorCinar, Mehmet
dc.contributor.authorAlum, Bunyamin
dc.contributor.authorAlum, Zuhal
dc.contributor.authorSakar, Erdem
dc.date.accessioned2024-10-04T18:49:28Z
dc.date.available2024-10-04T18:49:28Z
dc.date.issued2023
dc.departmentBayburt Üniversitesien_US
dc.description.abstractIn this study, the ground state molecular structure and spectroscopic features of cis-and trans-forms of capsaicin were investigated using DFT (B3LYP) invoking 6-311++G(d,p) basis set. The optimized geometry of capsaicin was determined for the isolated molecule in a vacuum, and then the vibrational spectra -IR and Raman-were obtained, and the assignments of fundamental vibrational modes were done. By applying the GIAO method, proton and carbon chemical shifts were computed for the gas and solvated phases. Besides using the TD-DFT, the Hirshfeld surface and Molecular Electrostatic Potential surfaces were obtained and evaluated to understand the electronic properties. The Total and partial density of state (TDOS and PDOS) spectra were also examined. All obtained computational results were compared with the previously reported experimental data. A high accuracy was obtained for the ground state geometrical structure, and thus, the vibrational frequencies especially lie on the finger print region are predicted also with a high correlation. Similarly, the optimization of chemical shift values calculated by considering solvent effects with experimental data were found as high R2 values of 0.9953 and 0.9455 for C and H atoms, respectively. This comparison shows that the DFT method precisely predicts capsaicin's molecular and spectroscopic characteristics.en_US
dc.identifier.doi10.1016/j.radphyschem.2023.110879
dc.identifier.issn0969-806X
dc.identifier.issn1879-0895
dc.identifier.scopus2-s2.0-85150275337en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.radphyschem.2023.110879
dc.identifier.urihttp://hdl.handle.net/20.500.12403/3166
dc.identifier.volume208en_US
dc.identifier.wosWOS:000958187700001en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofRadiation Physics and Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCapsaicinen_US
dc.subjectDensity functional theoryen_US
dc.subjectSpectroscopic characterizationen_US
dc.subjectHirshfeld surfaceen_US
dc.subjectDensity of statesen_US
dc.titleDetermination of the molecular structure and spectroscopic properties of capsaicinen_US
dc.typeArticleen_US

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