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    Experimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
    (Elsevier, 2022) Basaran, Eyup; Demircioglu, Zeynep; Tari, Gonca Ozdemir; Ceylan, Umit; Karakucuk-Iyidogan, Aysegul; Oruc-Emre, Emine Elcin; Aygun, Muhittin
    In this study, an enantiomerically pure triazole derivative, namely, (+)-(R)-5-[1-(benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione was successfully synthesized in high yield and characterized by spectroscopic techniques (FT-IR and UV-Vis) and single crystal X-ray diffraction analysis. Hirshfeld surface (HS) analysis revealed the nature of intermolecular contacts, the fingerprint plots, and molecular surface contours. All theoretical computations were calculated using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Chemical activity descriptors were studied for global (HOMO, LUMO, hardness, and softness parameters) and local (MEP, Fukui function, net charges). The stability of the molecule arising from hyper conjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) and in the continuation of the study, nonlinear optical properties were examined. (C) 2021 Elsevier B.V. All rights reserved.
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    Optimizing 3-MeO-BTFMAN thin films: Structural insights and photonic performance for advanced optoelectronic applications
    (Elsevier, 2025) Ozen, Leyla Babali; Yakali, Gul; Ozen, Furkan; Ekici, Oner; Gunduz, Bayram; Cin, Guenseli Turgut; Aygun, Muhittin
    Thin films of 2-(3,5-Bistrifluoromethylphenyl)-3-(3-Methoxyphenyl)acrylonitrile (3-MeO- BTFMAN) were prepared with different film thicknesses (8.51 mu m, 16.72 mu m, and 27.06 mu m) using the spin-coating method, with DMSO as the solvent. The photonic properties and refractive indices of the prepared 3-MeO-BTFMAN solution and films were thoroughly investigated using a combination of experimental and theoretical methods. However, as the effect of film thickness on photonic properties could not be explored using Density Functional Theory (DFT) method, this aspect was analyzed solely through experimental approaches. The molecular structure of the 3-MeO-BTFMAN compound was analyzed through a combination of theoretical calculations using the DFT method and experimental analyses involving via X-ray diffraction and spectroscopic techniques. Results showed that the optical band gap of the 3- MeO-BTFMAN film decreased from 3.268 eV to 3.199 eV with increasing film thickness, which demonstrates the impact of film thickness on photonic properties. Additionally, the refractive index of the film exhibited normal dispersion behavior. These findings suggest that the 3-MeO-BTFMAN films hold promise for applications in optoelectronic devices.
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    Synthesis, spectroscopic characterization and DFT calculations of N-Methyl-2-(2′-hydroxyphenyl)benzimidazole derivatives
    (Elsevier, 2016) Saral, Hasan; Ozdamar, Ozgur; Ucar, Ibrahim; Bekdemir, Yunus; Aygun, Muhittin
    1-Methy1-2-(2'-hydroxyphenyl)benzimidazole (1) and 1-Methy1-2-(2'-hydroxy-4'-methylphenyl)benzimidazole (2) compounds have been synthesized and characterized by XRD, IE-MS, FT-IR, UV Vis and H-1, C-13 NMR techniques. The crystal structure of both compounds is stabilized with very strong O-H center dot center dot center dot N hydrogen-bond and pi-pi interactions. In the compound 1, an infinite chain structure with a trans-zigzag type was formed along the crystallographic 11011 direction. Quantum mechanical calculations of energies, geometries, vibrational wavenumbers, NMR and electronic transitions were carried out by DFT using B3LYP functional combined with 6.31G(d,p) basis set. Calculated bond lengths, bond angles and dihedral angles were only slightly different from the experimental ones. The vibrational study was interpreted by means of potential energy distribution (PED). The electronic absorption spectra of the both compounds were predicted by using the time-dependent DFT methods and good agreement was found between the computational and the experimental values. The chemical shifts (H-1 and (1)3C NMR) and isotropic shielding values were calculated by using the gauge-invariant atomic orbital (GIAO) method. The analyses of HOMO and LUMO have been used to explain the charge transfer within the molecule. (C) 2015 Elsevier B.V. All rights reserved.