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Öğe Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies(Elsevier, 2021) Khnifira, M.; El Hamidi, S.; Mahsoune, A.; Sadiq, M.; Serdaroglu, G.; Kaya, S.; Qourzal, S.This study reports the statistical physics modeling of the methylene blue cationic dye (MBCD) adsorption in aqueous solution on TiO2 surface. In order to comprehend the adsorption performance, theoretical investigations were done to collect extensive information about the chemical and physical properties of the molecules using quantum chemical parameters (QCP). Also, molecular dynamic and quantum descriptors were applied to better understand the dye adsorption on different phases of TiO2 (i.e., bmokite and rutile). The molecular structures of MBCD acts as good electron donators to an empty d orbital of TiO2 due to the availability of electrons in both the lone pair on the N atoms and 't electrons of the aromatic rings. The reactivity of optimized molecular structures was confirmed by the quantum chemical descriptors. Modeling results showed that the adsorption was performed with a horizontal position of MBCD molecules on both surfaces. Overall, the TiO2 showed the highest adsorption energies for protonated MBCD (N36N35) (-886.533 kcal/mol (MBCD/rutile-TiO2)) > -626.428 kcal/mol (MBCD/brookite-TiO2)), which implies that these sites prompt the adsorption on both surfaces. The analysis of the adsorption energy values showed an exothermic chemisorption process, which could be governed by steric parameters according to the results obtained with the molecular dynamics modeling.Öğe CuO-Catalyzed Synthesis, Characterization, and Computational Studies of Ethyl 2-Cyano-3-(1H-indol-3-yl)-3-phenylpropanoate Derivatives(Maik Nauka/Interperiodica/Springer, 2024) Mishra, A. K.; Das, R.; Serdaroglu, G.; Pandit, J.; Mishra, P.; Bahe, A. K.; Shukla, N.AbstractA one-pot multicomponent method employing substituted indole, ethyl cyanoacetate and aromatic aldehyde was found as an effective catalytic procedure for the synthesis of a novel indole derivatives. The potential of CuO nanoparticles as nanocatalysts for the Knoevenagel condensation and the synthesis of new indole derivatives was investigated. X-Ray diffraction was used to measure the size of the CuO nanoparticles. CuO nanoparticles can be recycled and used again after the reaction course. The ADMET analysis and drug-likeness results indicated that indole derivatives satisfied Lipinski's principles and drug-likeness requirements. The reactivity indices and potential areas obtained from the FMO experiments were successfully used to a range of molecular systems because they yield valuable information. Here, we determined the oxobutanoate derivative's critical areas and likely reactivity directions. The resultant indole derivatives were subjected to various analytical techniques, including mass spectroscopy, 1H and 13C NMR spectroscopy, FT-IR and mass spectrometry.Öğe DFT and statistical mechanics entropy calculations of diatomic and polyatomic molecules(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2010) Serdaroglu, G.; Durmaz, S.Ab initio/DFT and statistical mechanics methods for calculation of entropy are,reported for 20 molecules in which internal rotations are absent, and are compared with the experimental values. Agreement between these data and corresponding entropies calculated from spectral data is excellent, being within one entropy unit in almost all cases at 298.15 K. Entropies have also been calculated over a wide range of temperature i.e., 298.15 K and 0-400 K at 50 K intervals. It is clearly observed that all entropies increase with increasing temperature. The results show a sharp increase on going from 0 K to 50 K while the increase is slight at temperatures above 50 K. The results also suggest that such calculations may assist in studies on entropies and equilibria involving species for which vibrational frequencies can not easily be determined by experiment.Öğe Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes(Elsevier, 2021) Sakthivel, R. V.; Sankudevan, P.; Vennila, P.; Venkatesh, G.; Kaya, S.; Serdaroglu, G.A new novel Cobalt, Nickel and Copper metal complexes were synthesized from Schiff base ligand of 2,2'-((1E,1'E)-(( 4-nitro-1,2-phenylene) bis(azanylylidene)) bis(methanylylidene)) diphenol. The structures of all the synthesised compounds have been analysed using Fourier-Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) spectroscopy, Ultraviolet-Visible (UV-Vis) spectrum, elemental analysis and Powder X-ray diffraction (PXRD). The experimental spectral frequencies of ligand and metal complexes are correlated with theoretically computed vibrational frequencies. The molecular structure of the ligand and its metal complexes has been optimized using B3LYP-6-311G(d,p)/LANL2DZ basis set and their parameters have been discussed. Natural bond orbital and Frontier Molecular Orbital analysis have assessed the presence of a metal-ligand bond in complexes. Further, biological activity studies such as antioxidant, anti-inflammatory, antidiabetic have also been analyzed using various methods. In addition, molecular docking studies have also been performed on all complexes using the oz-amylase enzyme structure to calculate the possible binding energy of inhibitors. (C) 2021 Published by Elsevier B.V.Öğe Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide(Iranian Chemical Soc, 2022) Selvaraj, S.; Kumar, A. Ram; Ahilan, T.; Kesavan, M.; Serdaroglu, G.; Rajkumar, P.; Mani, M.The present study aimed to provide a deeper understanding of the structure and spectroscopic properties of 2-ethyl-2-phenylmalonamide. To this end, the optimized geometrical parameters, vibrational wavenumbers, and electronic spectra of 2-ethyl-2-phenylmalonamide were calculated theoretically using density functional theory (DFT)/B3LYP with the 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were calculated by Fourier transform-infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra recorded in the region of 4000-400 cm(-1). The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts were calculated using the gauge-independent atomic orbital (GIAO) method. The gas-phase UV-Vis spectrum was recorded and compared with the theoretical spectrum. Other molecular properties, such as natural bond orbital (NBO) analysis, were also carried out to determine stability and charge delocalization. In addition, the molecular electrostatic potential surface was stimulated to study the electrophilic and nucleophilic sites of the title compound. The theoretically calculated values showed good agreement with the observed spectra, confirming the structure of 2-ethyl-2-phenylmalonamide.Öğe Green Synthesis of Ethyl 2-[(1H-Indol-3-yl)(phenyl)methyl]-3-oxobutanoate Derivatives Using NiO Nanocatalysts(Maik Nauka/Interperiodica/Springer, 2024) Pratibha, R.; Das, R.; Serdaroglu, G.; Pandit, J.; Bahe, A. K.; Mishra, A. K.A series of ethyl 2-[(1H-indol-3-yl)(phenyl)methyl]-3-oxobutanoate derivatives was synthesized via a one-pot multicomponent approach using substituted indoles, ethyl 3-oxobutanoate, and aromatic aldehydes under a conventional heating. The NiO nanoparticles used as nanocatalysts for the Knoevenagel condensation and synthesis of new indole derivatives were discussed. The XRD was used to determine the particle size of the NiO nanoparticle. NiO nanoparticles can be recycled and used again after the reaction course. The ADM analysis and drug-likeness results showed that indole derivatives satisfied the criteria for drug-likeness and Lipinski's principles. The reactivity indices and potential regions derived from the FMO investigations were effectively used in various molecular systems because they offer valuable information. The oxobutanoate derivative's potential reactivity directions were determined and the important areas were highlighted.Öğe Green synthesis, characterization, anti-cancer and antimicrobial activity of AuNPs extracted from Euphorbia antiquorum stem and flower: Experimental and theoretical calculations(Elsevier, 2024) Venkatesh, G.; Serdaroglu, G.; Ustun, E.; Haripriya, D.; Vennila, P.; Siva, V.; Haseena, S.Green nanoparticles derived from medicinal plants have attained popularity in recent years. Gold nanoparticles, with their distinct biological properties, are being investigated. Several studies have shown that gold nanoparticles are effective in anticancer treatments. In this study, Euphorbia antiquorum (EA) extract was used in the green synthesis of gold nanoparticles. The gold nanoparticles (EA-AuNps) were studied with ultraviolet - visible spectroscopy, high -resolution transmission electron microscopy (HR-TEM), energy -dispersive X-ray spectroscopy (EDS), X-ray powder diffraction (XRD), and Fourier -transform infrared spectroscopy (FTIR). The antimicrobial and antioxidant activity of EA-AuNps were assessed and investigated. The EA-AuNps were tested against the MCF-7 breast cancer cell line. The main chemical components of the Euphorbia antiquorum plant include antiquol, camelliol, euphol, euphorbol, ingenol, isohelianol, and taraxerol. These molecules were optimized using density functional theory/B3LYP functional -6-311G** basis sets, and their physical and chemical properties were determined & discussed. Furthermore, the optimized molecules have been docked against Vascular endothelial growth factor receptor -2 (VGEFR-2), Extracellular signal -regulated kinase-2 (ERK-2), and Tumor necrosis factor receptor -1 (TNFR-1). The results suggest that euphol and euphorbol could be among the most potent macromolecule inhibitors.Öğe Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis(Pleiades Publishing Inc, 2019) Serdaroglu, G.; Uludag, N.The FT-IR, H-1 and C-13 NMR spectroscopic characterization of the title molecule is assessed by quantum chemical simulations in detail and compared with the observed values. First, the possible structures of the substituted carbazole compound are determined by the PES scan in the gas phase at the B3LYP/6-31G(d,p) level. Then, all conformers of the title compound are re-optimized with 6-31G(d,p) and 6-311++G(d,p) basis sets at the B3LYP level in both gas phase and water, and used for the further simulations, including NBO, NLO, FMO, and MEP analyses. The polarized continuum model is used to conduct all calculations simulated in water. This work reveals that the biggest contribution to a decrease in the molecular stabilization energy comes from n -> pi* and pi -> pi* interactions for all conformers. In addition, the NLO properties imply that this compound can be a suitable candidate for the use in optoelectronic devices.Öğe Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol(Elsevier, 2021) Vennila, P.; Venkatesh, G.; Sixto-Lopez, Yudibeth; Kamal, C.; Kaya, S.; Serdaroglu, G.; Landeros-Rivera, BrunoA novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP had been evaluated and characterized by following spectroscopic techniques, FT-IR, FT-Raman, UV and NMR. The MNP fundamental vibrational bands and their intensities have been interpreted with the assistance of optimizations and normal coordinate force field simulations based on density functional theory (DFT) with B3LYP function 6-311++G(d,p) basis set. In addition, the observed bands were compared to the calculated spectral data. The CAM-B3LYP/6-311++G(2df,pd) level calculations were used to look for chemical reactivity trends. The validity of the fundamental electronic structural principles Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity has also been discussed. NCIPLOT4 software was also used to create the NCI isosurfaces, which were then visualized with VMD. The nature of inter and intramolecular hydrogen bonds also been explored using natural bond orbital and Quantum Theory of Atoms in Molecules analysis. According to the MD simulation and molecular docking studies, the synthesized molecule appears to be a potential compound targeting the M1R and DRD2 proteins implicated in many diseases such as Alzheimer's disease, Parkinson's disease and schizophrenia. (C) 2021 Elsevier B.V. All rights reserved.Öğe The corrosion inhibition and adsorption behavior of mercaptobenzimidazole and bis-mercaptobenzimidazole on carbon steel in 1.0 M HCl: Experimental and computational insights(Elsevier, 2021) Damej, M.; Kaya, S.; EL Ibrahimi, B.; Lee, H-S.; Molhi, A.; Serdaroglu, G.; Benmessaoud, M.Mercaptobenzimidazoles are an important class of biologically active compounds and one of the most frequently encountered heterocycles in industrial and medicinal chemistry. Herein, bis-mercaptobenzimidazole (bis-MBI) has been synthesized and characterized, in the aim to investigate and compare its corrosion inhibition performance with mercaptobenzimidazole (MBI) for carbon steel (CS) in 1.0 M HCl. Investigations were carried out by combining electrochemical and surface characterization techniques with computational calculations. Experimental results revealed that tested molecules have good inhibition effects against CS corrosion with bis-MBI showing the highest inhibition efficiency (92% at 1 mM). Potentiodynamic polarization measurements displayed that both inhibitors showed high cathodic effects, adsorbed on steel surface through physical and chemical interactions following a Langmuir isotherm model. Natural bond orbitals (NBO) analysis was conducted to evaluate donor-acceptor (D-A) interactions and nature of bonding in tested molecules. In addition, the adsorption of inhibitors' molecules on steel surface was simulated by molecular dynamics (MD) in a simulation cell that includes all corrosive species. Results from this work showed that bis-mercaptobenzimidazole can be used as effective corrosion inhibitor for carbon steel.
