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Öğe A DES or LTTM: Eco-friendly solvent mediums for conversion of biomass to levulinic acid as a key chemical(Elsevier, 2024) Nis, Berna; Ozsel, Burcak Kaya; Kaya, YunusIn this study, the effect of using environmentally friendly, less toxic, low cost, and easily recyclable deep eutectic solvent (DES) and low-transition temperature mixture (LTTM), which are alternatives to ionic liquids, on the conversion of biomass to levulinic acid (LA) was investigated. The reaction conditions such as temperature, the amount of feedstock, and the water ratio were optimized to ensure maximum product formation in DES (ChClEG)-water medium. The highest amount of LA (143.2 +/- 2.5 mg) under optimum reaction conditions was achieved by using glucose in a newly designed LTTM (SA:EG)-water solvent medium. Newly designed low-transition temperature mixture (SA:EG) characterized by Fourier Transform Infrared Spectroscopy (FT-IR) and differential scanning calorimetry (DSC) analyses. A comprehensive theoretical study was also performed to provide a deep understanding of the formation mechanisms of new LTTM by density functional theory (DFT), reduced density gradient (RDG), frontier molecular orbitals (FMOs), and molecular electrostatic potential (MEP) methods. The glucose conversion ratio increased from 70.2 % to 96.1 % in SA:EG-water medium. When microcrystalline cellulose, corn straw, and sorghum were used under the same conditions, 118.9 +/- 5.4, 36.8 +/- 9.4, and 32.6 +/- 3.4 mg of LA were obtained per g of feedstock. A typical Br & oslash;nsted acid; phosphotungstic acid (H3O40PW12) showed high catalytic activity, resulting in 229.0 +/- 0.32 mg of LA per g of glucose in SA:EG-water medium. This shows that the use of SA:EG LTTM for cellulosic/lignocellulosic biomass sources can be used favorably in conversion reactions.Öğe Bor Katkılı ZnO Nanopartiküllerin Sentezi ve Yapısal, Morfolojik, Optik Özelliklerinin Deneysel/Kuramsal İncelenmesi(Bilecik Şeyh Edebali Üniversitesi, 2021) Kaya, Yunus; Baydır, Enver; Aras, ÖmürBu çalışmada, sprey piroliz yöntemi ile farklı molar oranlarda (%0, 0.2, 0.5, 1, ve 2) bor katkılı ZnO nanoparçacıkları elde edilmiştir. Katkısız ve katkılı ZnO nanoparçacıklarının karakterizasyonu, X-ışını kırınımı (XRD) tekniği, yüzey morfolojisi Taramalı Elektron Mikroskobu (SEM) ve optik özellikler ultraviyole-görünür bölge spektrumu ölçülerek yapılmıştır. XRD analiz sonuçları, wurtzite kristal yapıda ZnO nanoparçacıklarının elde edildiğini göstermektedir. Bant aralığı enerjisi (Eg) her bir numune için 2.98 –3.15 eV aralığında bulunmuş ve katkı maddelerinin bant enerjisini artırdığı gözlemlenmiştir. Ayrıca 10 metal ve oksijen atomundan oluşan küme yapıları yarı deneysel/pm6 yöntemi ile optimize edilmiş, kuramsal band boşluğu enerjisi hesaplanmıştır.Öğe Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether(Bursa Teknik Üniversitesi, 2018) Kucuk, İlhan; Kaya, YunusThe stable conformer of the synthesized 1-phenylethanone-O-pyropyl oxime ether (PEPOE) has been determined by potential energy profile analysis. All the structural parameters of PEPOE were identified by Density Functional Theory (DFT) with B3LYP method and 6-311++G(d,p) basis set. The spectroscopic properties, FTIR, NMR and UV-Vis results have been theoretically calculated and compared with experimental data. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energies and the electron density distribution were performed by same level. The heat capacity, entropy, and enthalpy of the PEPOE have been calculated at temperature range from 100 to 1000 °C. In addition, the molecular docking studies with DNA and Human Serum Albumin (HSA) structures have been performed to find the most preferred binding mode of the ligand inside the DNA and HSA cavity. As a result of these studies, the binding free energies of DNA and HSA have been calculated as -20.92 and -26.78 kJ/mol, respectively. The results show that these calculations are valuable for providing insight into molecular properties of the oxime ether compounds.Öğe Effect of Reactive and Non-Reactive Diluent on Mechanical Properties of Epoxy Resin(Bilecik Şeyh Edebali Üniversitesi, 2021) Aras, Ömür; Kaya, YunusEpoxy resins, which are frequently preferred among thermoset plastics in the industry, are materials with high viscosity, and good mechanical performance. The biggest disadvantage of epoxy resins is that they encounter difficulties in application alone due to their high viscosity. For this reason, various diluents are added to reduce their viscosity and applications are conducted. In this study, the mechanical properties of the epoxy resin, which is used in many fields, were observed with the addition of certain sizes of reactive and non-reactive diluents. Diglycidyl ether was used as the reactive diluents, and benzyl alcohol was used as the non-reactive diluent. In addition, ethylene diamine and diethylene triamine were used as curing agents. It was tried to determine the optimum modification of the hardened epoxy resin by measuring the mechanical strengths in the electromechanical test device. The results indicated the optimum composition that does not dramatically affect the mechanical performance of the epoxy resin is the composition containing 7.5% DE and 10% EDA, its tensile strength measured as 53.27 N/mm2.Öğe Evaluation of polycarboxylate ether-based grinding aids on clinker grinding performance: the influence of pH(Taylor & Francis Ltd, 2025) Kaya, Yahya; Kobya, Veysel; Samadpour, Nasim; Altun, Okay; Ozcan, Aydin; Kaya, Yunus; Mardani, AliThis study introduces an innovative approach by synthesizing PCE-based grinding aids (GAs) at three different pH levels (4, 7, and 9) to investigate how pH-induced structural variations impact grinding performance and cement quality. The GAs were applied at dosages of 0.025%, 0.05%, and 0.1% (by total weight of clinker and gypsum). Milling performance and final product properties were assessed, while thermogravimetric analysis (TGA) evaluated the thermal stability of the synthesized GAs. Additionally, molecular dynamics (MD) simulations were conducted to quantify the adsorption energies of the GAs on C-A and C-S clinker phases. Results showed that the low-pH PCE-based GA significantly enhanced grinding efficiency, achieving up to 17% improvement over the control, and delivered superior cement performance. This research provides new insights into the pH-dependent behavior of PCE-based GAs and offers a novel strategy for optimizing molecular design to achieve high-efficiency, performance-driven cement production.Öğe Exploring Hierarchically Porous Functional PolyHIPEs for Polymeric Support Designs: Synergistic Effects of VBC Content and Crosslinking on Surface Properties(Wiley, 2025) Suslukaya, Merve; Deniz, Erhan; Kaya, YunusIn this study, high internal phase emulsions (HIPEs) with ranging vinyl benzyl chloride (VBC) contents (50-80 v/v%) were prepared to synthesize polyHIPEs with 90% nominal porosity having different ratios of -Cl content. The resulting polyHIPEs were then hypercrosslinked for a duration of either 15 or 30 min through Friedel-Crafts alkylation reaction. The chemical and morphological properties of the materials have been characterized by FTIR analysis, SEM image analysis, EDS surface mapping and elemental analysis, Mohr's precipitation titration for -Cl (wt%) content determination, surface area and porosity analysis by using N2 adsorption/desorption isotherms, TGA analysis, and WCA measurements. It has been shown that the optimal VBC and DVB monomer phase ratios (v/v) which yield the highest BET surface area (SBET) were found to be 7/10 and 0.6/10, respectively. Hierarchically porous functional polyHIPEs possessing tunable surface area (SBET = 5.30-851.33 m2 g-1) with uniform micro-meso pore (1.31-9.91 nm) distribution and -Cl content (2.13-17.81 w/w%) exhibited high temperature stability and oleophilicity.Öğe ?-Glycosidase activity of novel coumarin-triazole-coumarin dyads(Tubitak Scientific & Technological Research Council Turkey, 2025) Sirin, Ersin; Sevimli, Esra; Seyhan, Gokce; Barut, Burak; Kaya, Yunus; Koksoy, BaybarsNovel coumarin-triazole-coumarin dyads were synthesized and characterized, and their alpha-glycosidase inhibitory activities were evaluated spectrophotometrically. Compound 4e exhibited the most pronounced inhibitory effect, with an IC50value of 38.98 +/- 0.77 mu M. The IC50 values for 4d and 4a were 93.55 +/- 1.70 mu M and 95.04 +/- 3.55 mu M, respectively. The Lineweaver-Burk plot showed that 4e inhibited alpha-glycosidase in a mixed type. In addition, the Ki value obtained from the Dixon plot was 19.95 +/- 0.15 mu M for alpha-glycosidase.Öğe Impact of PCE-based grinding aids on hydration kinetics in fly ash substituted systems: Influence of pH and dosage(Elsevier Sci Ltd, 2025) Kaya, Yahya; Kobya, Veysel; Kaya, Yunus; Mardani, AliWhile the use of grinding aids (GAs) is commonly favored for their cost and energy efficiency benefits, these additives can also present challenges, such as incompatibility with water-reducing admixtures. This has led to interest in polycarboxylate-based water-reducing admixtures (PCEs) as potential grinding aid (GA). However, there is a significant gap in the literature concerning the interaction between these PCE-based GA properties and cementitious systems' morphological characteristics and hydration kinetics. This study investigated the effects of PCE-based GAs with varying pH levels on hydration kinetics, flowability, and compressive strength in cementitious systems containing fly ash. PCE-based GAs were synthesized at three different pH levels (4, 7, 9), while other parameters were held constant. Using these GAs, a total of 10 Portland cements, including one control, were produced at three different dosages. Additionally, two different fly ash substitution levels were used to prepare paste and mortar mixtures with these cements. This approach has enabled the investigation of fly ash substitution systems in the presence of PCE-based GAs and the assessment of environmental impact through life cycle analysis. The study aimed to contribute to the existing literature and offer an alternative approach to sustainable production. The findings revealed that the PCE-based GA with a low pH value (4) was the most optimal in terms of the evaluated properties.Öğe Optimizing the Use of PCE-Based Grinding Aids: The Critical Role of pH on Early-Age Cement Hydration Kinetics(Asce-Amer Soc Civil Engineers, 2026) Kobya, Veysel; Kaya, Yahya; Mardani, Ali; Kaya, Yunus; Assaad, Joseph; Hamad, BilalPolycarboxylate ether (PCE) water-reducing admixtures have emerged as promising solutions to optimize clinker grinding and properties. The increased adsorption ability of PCE and creation of narrow particles, despite maintaining constant Blaine fineness, has sparked the interest of their use as grinding aids (GAs) in the cement industry. This study aims at synthesizing different PCEs at three distinct pH values (i.e., 4, 7, and 9), and assessing their interactions with the cement hydration kinetics and strength development at early ages. Ten cements were produced by incorporating the synthesized PCEs at three dosage rates of 0.025%, 0.05%, and 0.1%, by weight of clinker and gypsum materials. The mixtures were tested for Fourier-transform infrared spectroscopy (FTIR) spectra, X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, setting time, heat calorimetry, and early-age strength. This comprehensive analysis revealed the significant pH impact on clinker comminution and sieve residues as well as the early-age hydration kinetics, formation of hydrated products, and strength development.Öğe Quantum Chemical Studies of 1-Naphthalen-2-yl-ethanone-o-propyl-oxime(Bilecik Şeyh Edebali Üniversitesi, 2020) Kaya, Yunus; Küçük, İlhanIn this work, quantum chemical properties of 1-naphthalen-2-yl-ethanone-O-propyl-oxime (NEOPO) molecule which may be biologically active have been presented as a structural, spectroscopic, electronic and molecular docking. All quantum chemical studies were performed by density functional theory (DFT) with the B3LYP / 6-311++G(d,p) method and basis set. The spectroscopic properties, atomic charges, HOMO-LUMO molecular orbitals, chemical reactivity and molecular electrostatic potential (MEP) were investigated as theoretically. The spectroscopic properties have been supported as experimentally. In addition, the Autodock/Vina program was used for molecular docking studies and the binding free energies were calculated as -27.20 and -34.73 kJ/mol for DNA-molecule and protein-molecule interactions, respectively.Öğe Sustainable Cement Production: TEA-TIPA as Grinding Aids: Optimizing Ratios for Efficiency and Environmental Impact(Mdpi, 2025) Kobya, Veysel; Kaya, Yahya; Akgumus, Fatih Eren; Kaya, Yunus; Mardani, Naz; Mardani, AliIn line with sustainable construction goals, this study investigates the synergistic use of amine-based grinding aids (GAs), triethanolamine (TEA), and triisopropanolamine (TIPA) to enhance grinding performance and cement properties. GAs were physically blended at varying TEA/TIPA ratios, and their effects on grinding efficiency, CO2 emissions, and environmental footprint were assessed based on energy consumption per target Blaine fineness. The interaction of blended GAs with Ca2+ ions was modeled to understand adsorption behavior. Cement particle size distribution (PSD), Hausner ratio, Carr index, and angle of repose were analyzed to evaluate powder flowability. Scanning electron microscopy (SEM) was employed to examine microstructural changes. Finally, the Taguchi method statistically analyzed the effective parameters influencing system performance. Results demonstrated that the optimized blend containing 25% TEA and 75% TIPA improved grinding performance, enhanced polymer-ion interactions, refined PSD, and significantly increased powder flowability. Overall, the study underscores the potential of amine-based polymeric GAs in producing environmentally friendly, high-performance cement composites. Using a Taguchi design with the larger-is-better S/N criterion, the optimal formulation was determined to be 25% TEA and 75% TIPA at a dosage of 0.10%. ANOVA results indicated that the TEA content was the most significant factor, while the dosage had no statistically significant effect.Öğe Synthesis and Molecular Docking Studies of New Ibuprofen Derivatives as AChE, BChE, and COX-2 Inhibitors(Wiley-V C H Verlag Gmbh, 2024) Hizliates, Cevher Gundogdu; Aydin, Ebru; Noma, Samir Abbas Ali; Kaya, Yunus; Osman, Bilgen; Demir, NalanAlzheimer's disease (AD), the most common age-related neurodegenerative condition, is named after Alois Alzheimer and is marked by a progressive deterioration in memory, cognitive function, and behavior. Research has highlighted the importance of nonsteroidal anti-inflammatory drugs (NSAIDs) in inhibiting the aggregation of amyloid beta-peptide (A beta), a key feature of AD pathology. Ibuprofen, an NSAID from the propionic acid class, is widely used to manage osteoarthritis and rheumatoid arthritis, exhibiting strong anti-inflammatory and antipyretic effects. However, the drug's acidic group limits its selectivity for cyclooxygenase (COX) enzymes and contributes to several adverse effects. This study aimed to modify the acidic moiety of ibuprofen into lactone (IBU-O 1-4) and lactam (IBU-I 1-3) derivatives to mitigate these side effects. The structural properties of the synthesized imidazolone (IBU-I 1-3) and oxazolone (IBU-O 1-4) derivatives were characterized through Q-TOF LC-MS, H-1-NMR, C-1(3)-NMR, and IR spectroscopy. Molecular docking studies followed by Ellman's method assessed the inhibitory effects of these compounds on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), while an enzyme immunoassay (EIA) kit was used to evaluate their inhibition of cyclooxygenase-2 (COX-2).Öğe Synthesis, characterization, and efficiency evaluation of next-generation grinding aids modified with organic acids(Elsevier Sci Ltd, 2025) Kaya, Yahya; Kobya, Veysel; Kaya, Yunus; Mardani, Ali; Ramyar, KambizGrinding aids (GAs) are continually modified to enhance grinding efficiency and cement's overall performance. Despite their widespread use in the industry, there is a lack of comprehensive research exploring GA modifications from a chemical standpoint. In this context, the present study focuses on the synthesis and performance evaluation of next-generation GAs achieved through chemical modification of commonly used compounds. To this end, nine modified GAs were synthesized by reacting carboxylic acids with varying carbon chain lengths (acetic, propanoic, and hexanoic acids) with triisopropanolamine (TIPA), diethanol isopropanolamine (DEIPA), and diethylene glycol (DEG). The chemical structures of the synthesized GAs were characterized using Fourier Transform Infrared Spectroscopy (FTIR), Carbon-13 Nuclear Magnetic Resonance (13C NMR), and Gas Chromatography-Mass Spectrometry (GC-MS). Density functional theory (DFT) was also employed to analyze their molecular structures theoretically. Grinding efficiency was assessed through laboratory-scale experiments, while the adsorption potential of the modified GAs toward Ca2+ ions was examined via theoretical calculations. Zeta potential analysis of the obtained cements was conducted to corroborate experimentally the adsorption results derived from molecular modeling. The results indicated that chemical modifications enhanced both the milling efficiency and the adsorption performance of grinding aids, as confirmed by both experimental and modeling studies. These findings provide a valuable reference for developing energy-efficient and environmentally sustainable grinding aids.Öğe Synthesis, enzyme inhibition and molecular docking studies of novel 1,2,4-oxadiazole thioether derivatives(Springer Birkhauser, 2024) Olmez, Nevin Arikan; Noma, Samir Abbas Ali; Kaya, Yunus; Osman, BilgenA new series of thioethers containing a 1,2,4-oxadiazole ring were synthesized by the modified Riemschneider reaction. The corresponding thiocyanate derivatives of 1,2,4-oxadiazoles were obtained in good yields by the reaction of 3-aryl-5-chloromethyl-1,2,4-oxadiazole compounds with NH4SCN in triethylene glycol at 60 degrees C as a new method. Thioether derivatives were synthesized by reacting 5-thiocyanato-3-aryl-1,2,4-oxadiazole with various tertiary or secondary alcohols in solvent-free conditions for 10-30 min at 60 degrees C. The synthesized compounds were characterized by various spectroscopic methods (FTIR, H-1 NMR, C-13 NMR, and HRMS). All 1,2,4-oxadiazole-thioethers were tested for xanthine oxidase (XO), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE) inhibition potential. The results showed that 4 h has more potential inhibition activity than positive control for XO (IC50 = 0.41 +/- 0.067 mu M) and AChE/BChE (IC50 = 0.95 +/- 0.42 mu M/1.49 +/- 0.45 mu M) and is considerably greater than other compounds. Moreover, our experimental study was supported by molecular docking to describe the binding mode of new structures to enzymes. The molecular docking calculations showed that molecules with high binding energy with at least one enzyme were 4b, 4d, 4g, 4h, 4i, 4j, 4k, and 4l. The physicochemical, ADMET, and drug-likeness parameters were computed using the SwissADMET online program. In silico studies of the molecules demonstrated that five molecules, 4b, 4d, 4g, 4h, and 4l, had relatively optimum drug similarity and medicinal chemistry properties. The five molecules synthesized and characterized in this study can be further investigated as drug or drug-like compound candidates.Öğe Başlıksız(Taylor & Francis Ltd, 2020) Kaya, Yunus; Kucuk, Ilhan; Kaya, Asli A.In this study, the conformational, spectroscopic, optical, physicochemical and molecular docking studies of two oxime molecules, namely 4-methoxy-benzaldehyde oxime (mboH) and 4-hydroxy-3-methoxy-benzaldehyde oxime (hmboH) were reported. The conformational analyses and spectroscopic properties were performed by DFT/B3LYP method and 6-311++G(d,p) basis set to find the most probable geometries of both molecules. The optical properties, energy gap and nonlinear optical (NLO) properties were investigated in different solvents which are benzene, chloroform, ethanol, dimethyl sulfoxide (DMSO) and water. Some physicochemical properties were also performed. The stability of the mboH and hmboH arising from hyper-conjugative interaction and charge delocalisation has been analysed using natural bond orbital (NBO) analysis. The stability of the molecules arising from hyper conjugative interactions and charge delocalisation has been also analysed using NBO study. In addition, molecular docking studies with DNA and protein structures to find the most preferred binding mode of the ligands inside the DNA and protein cavity.Öğe Başlıksız(Springer Wien, 2017) Yildirim, Ayhan; Kaya, YunusEasily accessible 1-hexadecyl-1H-imidazol-3-ium oxalate is highly efficient Bronsted type acidic catalyst for the selected multicomponent one-pot reactions. The short reaction times, easy workup procedures, and green metal-free conditions for the reactions make the protocols more advantageous. Further reactions proceeded smoothly in good to excellent yields with high purity. To investigate mechanism of the multicomponent reactions, DFT calculations were performed.Öğe Başlıksız(Elsevier, 2017) Küçük, İlhan; Kaya, Yunus; Kaya, A. Asli(4-Nitro-phenyl)-oxo-acetaldehyde oxime (ninapH) is a type of oxime, which has a oxime and alpha-carbonyl groups. This molecule has been synthesized from literature procedure. The structural properties and conformational behaviors were examined using the density functional theory (DFT) with the B3LYP method combined with the 6-311++G(d,p) basis set. As a result of the conformational studies, the most stable conformer was determined, and then this molecule was optimized with the same basis set. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR, NMR and UV-vis spectrometry. The calculated HOMO and LUMO energies show that charge transfer within the molecule. The first order hyperpolarizability and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the ninapH have been calculated at different temperatures, 100-1000 K. In addition, the molecular docking studies have been, performed with DNA and protein structures (downloaded from Protein Data Bank). (C) 2017 Elsevier B.V. All rights reserved.Öğe Başlıksız(Wiley, 2017) Yildirim, Ayhan; Kaya, YunusA diastereoselective [3 + 2] cycloaddition of N-aryl substituted maleimides with N, a-diphenyl nitrone possessing 11-hydroxyundecyloxy as a flexible substituent was performed. Experimental and comprehensive mechanistic density functional theory studies reveals that intermolecular H-bonding and steric repulsive interaction predominate exo-Z and exo-E cycloaddition transition states, respectively. The reaction proceeded smoothly depending on the reactants and gave a good yield of (syn) cis-isoxazolidine or (anti) trans-isoxazolidine as a single diastereomer.Öğe Başlıksız(Indian Acad Sciences, 2016) Kaya, YunusTwo flexible imine oxime molecules, namely, 3-(pyridin-2-ylmethylimino)-butan-2-one oxime (HL (1)) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL (2)) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional theory (DFT) with the B3LYP method combined with the 6-311 ++G(d,p) basis set. As a result of the conformational studies, three stable molecules and the most stable conformer were determined for the both imine oximes. The spectroscopic properties such as vibrational and NMR were calculated for the most stable conformer of the HL (1) and HL (2). The calculation results were applied to simulate infrared spectra of the title compounds, which show good agreement with observed spectra. In addition, the stable three molecules of the both imine oximes have been used to carry out DNA binding and protein docking studies with DNA and protein structures (downloaded from Protein Data Bank) using Discovery Studio 3.5 to find the most preferred binding mode of the ligands inside the DNA and protein cavity.Öğe Başlıksız(Amer Chemical Soc, 2016) Kaya, YunusThe reaction of the two different substitue carbonyl oximes (isonitrosoacetylnaphthaline, inanH and nitro-isonitrosoacetophenone, ninapH) with two different amines (1-phenylethanol amine, pea, and ethanol amine, ea) was carried out and characterized by elemental analyses, IR, and H-1 and C-13 NMR spectroscopic methods. As a result of these experimental studies, two different levels for all reactions were determined: (I) formation of imine oxime and (II) rearrangement of imine oxime or formation of amido alcohol. After a mechanism was suggested for all of these reactions, the reaction mechanism of carbonyl oxime with amine was first studied by means of the B3LYP/6-311G(d,p) method. Because of the deficiency of density functional theory (DFT) on dispersion effects, the wB97X-D/6-311G(d,p) method, which includes dispersion correction, was used to obtain the reaction heat and free energy barriers to explain why the formation (imine oxime) and unexpected rearrangement products (amido alcohol) occurred or did not occur. The statistical thermodynamic method was used to obtain the changes in thermodynamic properties of the studied molecules between 100 and 500 K. From a kinetic viewpoint, the slowest step of the reactions is the IN1-TS2-IN2 step, which determines the steps of the reaction kinetics. In addition, spectroscopic properties such as vibrational and NMR chemical shifts were studied for all of the molecules. The frontier molecular orbitals (FMOs), highest occupied molecular orbitals (HOMOs), and lowest unoccupied molecular orbitals (LUMOs) were monitored for all of the molecules.
