Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers

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dc.contributor.authorEkincioğlu, Yavuz
dc.contributor.authorKepceoğlu, Abdullah
dc.date.accessioned2026-02-28T11:58:03Z
dc.date.available2026-02-28T11:58:03Z
dc.date.issued2025
dc.departmentBayburt Üniversitesi
dc.description.abstractThis research paper aims to analyse the molecular properties of fluoroaniline and fluoroanisole isomers through a range of theoretical methods. These methods include optimization of molecular structures, conformational analysis, and calculation of nonlinear optics (NLO) properties, frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies, chemical reactivity descriptors (ionization potentials - vertical and adiabatic, electron affinity, chemical hardness, softness, and electronegativity), molecular electrostatic potential (MEP), natural bonding orbital (NBO), and UV-Vis spectra. To achieve this, the density functional theory method with B3LYP functional and 6-311++G (d, p) basis set were used for the calculations. Additionally, the research examines the vertical and adiabatic ionization energy parameters of the molecules by constructing singly charged cation radicals. The outcome of this study provides valuable insights into the molecular properties of fluoroaniline and fluoroanisole isomers, which can be useful in the production of pharmaceuticals and agrochemicals.
dc.identifier.doi10.29130/dubited.1396459
dc.identifier.endpage94
dc.identifier.issn2148-2446
dc.identifier.issue1
dc.identifier.startpage64
dc.identifier.trdizinid1300579
dc.identifier.urihttps://doi.org/10.29130/dubited.1396459
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1300579
dc.identifier.urihttps://hdl.handle.net/20.500.12403/5344
dc.identifier.volume13
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofDüzce Üniversitesi Bilim ve Teknoloji Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR-Dizin_20260218
dc.subjectMEP
dc.subjectTD-DFT
dc.subjectNLO
dc.subjectIsomers
dc.subjectFMOs
dc.subjectIonization energy
dc.titleTheoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers
dc.typeArticle

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