Browsing by Author "Kandemirli, F."

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A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
(2024) Genc, F.; Kandemirli, F.; Senturk Dalgic, S.
Context: A comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione. Methods: Several 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and π interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme's D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.
A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
(2024.01.01) Genc, F.; Kandemirli, F.; Dalgic, S.S.
ContextA comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione.MethodsSeveral 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and pi interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme's D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.
A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
(Springer Science and Business Media Deutschland GmbH, 2024) Genc, F.; Kandemirli, F.; Senturk Dalgic, S.
Context: A comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione. Methods: Several 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and π interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme’s D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional.
Corrosion inhibition potential of new oxo-pyrimidine derivative on mild steel in acidic solution: Experimental and theoretical approaches
(Elsevier B.V., 2024) AlFalah, M.G.K.; Yilmazer, M.I.; Freigita, K.S.M.; Saracoglu, M.; Kokbudak, Z.; Kandemirli, F.
Through electrochemical impedance testing and potentiodynamic polarisation, it was investigated how a material at ambient temperature might prevent corrosion. 1-(5-(4-Methoxybenzoyl)-4-(4-methoxyphenyl)-2-oxopyrimidin-1(2H)-yl)-3-(4-chlorophenyl) urea (MMOP) was used as a corrosion inhibitor on mild steel samples in 1 M HCl. With a maximum inhibition efficacy of 97.6 % (at immersion period of 72 h and concentration of 5 × 10-4 M), the inhibitor used was shown to be an exceptional corrosion inhibitor. Based on the findings of potentiometric polarization, this substance falls within the category of mixed inhibitors since corrosion inhibition was accomplished by the inhibitor adhering to the metal. Adsorption of investigated MMOP completely followed Langmuir adsorption isotherm and adsorption can be categorized as physisorption–chemisorption, with a value of ΔGads of -35.6 kJ.mol-1. In order to confirm the effectiveness of the protective coating applied to the mild steel surface, we analysed the protective layer through the utilization of Atomic Force Microscopy (AFM) and Scanning Electron Microscope (SEM) / Energy Dispersive X-ray spectrometry (EDX). The density functional theory (DFT) and Monte Carlo simulation (MCS) approaches were used to investigate the relationship between molecular structure and inhibitory efficacy. The results suggest that the inhibitor in issue could be a new approach to reducing mild steel corrosion under harsh circumstances and long immersion times.
Solvatochromism, optical and electronic properties of thiosemicarbazone derivatives in solution phase
(2024.01.01) Kara, Y.E.; Sidir, Y.G.; Sidir, I.; Kandemirli, F.
The electronic structure, solvatochromic and some optoelectronic properties of five different thiosemicarbazone (TSCs) derivatives with different substituents consisted from indole ring, benzyl ring and conjugated thiosemicarbazide have been investigated in detail. UV-vis. absorption spectra of TSC compounds have been analyzed in solvent media with different polarity. The spectral changes are observed to forming of solvent effects and substituents. Spectral behaviors and electronic transitions are interpreted based on the UV-Vis. spectra. Solvatochromic behaviors were defined by linear solvation energy relationships via multiple linear regression analysis by using Kamlet-Abboud-Taft and Catalan parameters. In addition, the correlations of electronic absorption transition energy with Marcus optical dielectric parameter and Reichardt-Dimroth parameter were also determined. Some optoelectronic parameters such as forbidden band gap energy and refractive index have been determined in different solvent medium. Thiosemicarbazone derivatives have a global electronic absorption transition energy of about 3.351 eV. According to LSER calculations, polarizability-induction of electronic transitions of the investigated molecules is effective. The (E)-4-(4-nitrobenzyl)-1-(2-oxo-2H-indol-3(3aH)-ylidene)thiosemicarbazide (TSC-B) compound that does not a methoxy group and contain nitro group substituent and has the highest forbidden energy range.
Solvatochromism, optical and electronic properties of thiosemicarbazone derivatives in solution phase
(Springer, 2024) Kara, Y.E.; Gülseven, S.Y.; Sıdır, İ.; Kandemirli, F.
The electronic structure, solvatochromic and some optoelectronic properties of five different thiosemicarbazone (TSCs) derivatives with different substituents consisted from indole ring, benzyl ring and conjugated thiosemicarbazide have been investigated in detail. UV–vis. absorption spectra of TSC compounds have been analyzed in solvent media with different polarity. The spectral changes are observed to forming of solvent effects and substituents. Spectral behaviors and electronic transitions are interpreted based on the UV-Vis. spectra. Solvatochromic behaviors were defined by linear solvation energy relationships via multiple linear regression analysis by using Kamlet-Abboud-Taft and Catalán parameters. In addition, the correlations of electronic absorption transition energy with Marcus optical dielectric parameter and Reichardt-Dimroth parameter were also determined. Some optoelectronic parameters such as forbidden band gap energy and refractive index have been determined in different solvent medium. Thiosemicarbazone derivatives have a global electronic absorption transition energy of about 3.351 eV. According to LSER calculations, polarizability-induction of electronic transitions of the investigated molecules is effective. The (E)-4-(4-nitrobenzyl)-1-(2-oxo-2H-indol-3(3aH)-ylidene)thiosemicarbazide (TSC-B) compound that does not a methoxy group and contain nitro group substituent and has the highest forbidden energy range.