A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

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dc.contributor.authorKaraboğ, Seda
dc.contributor.authorYildirim, Gürcan
dc.date.accessioned2024-09-25T20:23:37Z
dc.date.available2024-09-25T20:23:37Z
dc.date.issued2023
dc.departmentAbant İzzet Baysal Üniversitesien_US
dc.description.abstractThis study has identified the characteristic behaviors of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT) based on Becke’s three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function (HF/B3LYP and DFT/B3LYP) at 6-311G++(d,p) level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 =0.976 and R2 =0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highest/lowest occupied/unoccupied molecular orbital (HOMO and LUMO), molecular electrostatic potential (MEP), and electrostatic potential (ESP) maps have shown that there appear strong non-uniform intra-molecular charge distributions (ICT), electron engagements, lone pairs of electrons, ?-?* conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.en_US
dc.identifier.doi10.54187/jnrs.1241130
dc.identifier.endpage46en_US
dc.identifier.issn1304-7981
dc.identifier.issue1en_US
dc.identifier.startpage27en_US
dc.identifier.trdizinid1169967en_US
dc.identifier.urihttps://doi.org/10.54187/jnrs.1241130
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1169967
dc.identifier.urihttps://hdl.handle.net/20.500.12491/16019
dc.identifier.volume12en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofJournal of New Results in Scienceen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmzYK_20240925en_US
dc.subjectN-(4-dimethylamino 3en_US
dc.subject5-dinitrophenyl)maleimideen_US
dc.subjectDFT-HF calculationsen_US
dc.subjectHOMO and LUMOen_US
dc.subjectMEPen_US
dc.subjectMolecular structureen_US
dc.titleA comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimideen_US
dc.typeArticleen_US

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