Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses

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dc.contributor.authorAK, Fermin
dc.contributor.authorKEBİROĞLU, Mehmet Hanifi
dc.date.accessioned2025-10-24T18:04:08Z
dc.date.available2025-10-24T18:04:08Z
dc.date.issued2024
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractOlanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ basis set was used. The DFT method has been employed to investigate the analysis of the title compound, specifically focusing on its ground state, which corresponds to the minimum energy state. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained. The energy gap between HOMO and LUMO orbitals was determined to be 3.937 eV. HOMO-LUMO band gap (BG) emphasizes that adequate charge transfer has occurred within the molecule. In this context, Molecular Electrostatic Potential (MEP) surface analysis was investigated, and thermochemical properties of OZ (C17H20N4S-molecular formula) were obtained and reported. The Hirshfeld surfaces including di, de, dnorm, shape index, curvedness, and fragment patch of C17H20N4S were pictured and discussed.
dc.identifier.doi10.53433/yyufbed.1413089
dc.identifier.endpage867
dc.identifier.issn1300-5413
dc.identifier.issn2667-467X
dc.identifier.issue3
dc.identifier.startpage854
dc.identifier.trdizinid1291752
dc.identifier.urihttps://doi.org/10.53433/yyufbed.1413089
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1291752
dc.identifier.urihttps://hdl.handle.net/20.500.12899/2671
dc.identifier.volume29
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofYüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzTR-Dizin_20251023
dc.subjectMEP
dc.subjectFT-IR
dc.subjectOlanzapine
dc.subjectHOMO and LUMO
dc.subjectHirshfeld Surfaces
dc.subjectThermochemistry
dc.titleSpectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses
dc.typeArticle

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