Sürdürülebilir Kalkınma Amaçları
Yazarlar
- Dertli, Enes(115)
- Kaya, Yunus(50)
- Ayata, Ümit(48)
- Şahin, Engin(48)
- İspirli, Hümeyra(46)
- Bayraktar, Bülent(42)
- Şenay, Volkan(41)
- Can, Zehra(39)
- Özen, Soner(37)
- Bayram, Sinan(35)
- Pat, Suat(35)
- Öztürk, Mesut(35)
- Ecem Bayram, Nesrin(34)
- Esmer, Yusuf(34)
- Battal, Fetullah(33)
- Artar, Musa(32)
- Öner, Erdal(32)
- Korkmaz, Şadan(31)
- Yilmaz, Mustafa Tahsin(31)
- Ertugrul, Mehmet(30)
- Mercan, Emin(30)
- Hasar, Ugur Cem(29)
- Kutlu, Naciye(28)
- Özdemir, Akın(27)
- Kul, Murat(26)
- Cuce, Erdem(25)
- Kamiloğlu, Aybike(25)
- Bayram, Ozkan(24)
- Sefali, Abdurrahman(24)
- Sert, Durmuş(24)
- Çolak, Murat(24)
- Ayazoglu, Rabil(22)
- Gıdık, Betül(22)
- Maden, Sedat(22)
- Ustabulut, Mete Yusuf(22)
- Uçurum, Metin(22)
- Akeren, Zahide(21)
- Dirican, Ebubekir(21)
- Kara, Yakup(21)
- Abdioglu, Murat(20)
Yayınlar
- MakaleAçık Erişim2015Scopus SJRQ1Levitation and guidance force efficiencies of bulk YBCO for different permanent magnetic guideways
Abdioglu, M.; Ozturk, K.; Gedikli, H.; Ekici, M.; Cansiz, A.
The development of superconductor Maglev systems depends on various disciplinary studies due to the inherent composition of available technologies. Because the fabrication cost is very effective on the Maglev, the requirement of the efficiency improvement focuses the researchers on the design considerations. In this study, the guidance force, the magnetic levitation force (MLF) and magnetic stiffness of different permanent magnetic guideway (PMG) arrangements were investigated in different cooling heights (CH) to enhance the efficiency of Maglev system. The single domain cylindrical bulk YBCO superconductors fabricated by top seeding method with the diameter of 45 mm and the height of 15 mm were used as HTS. Magnetic field distributions of the PMGs were calculated by finite element method to determine optimum HTS-PMG arrangements. We have used auxiliary onboard permanent magnets with YBCOs to improve the MLF of three pole Halbach PMG arrangements. It is seen that the efficiency of Maglev systems can be improved by using suitable HTS-PMG arrangements. In this study cost efficiency of the integrated levitation and guidance force ((Fz)max(Fx)max/(SPMG ∗ Cost)) was also determined. It is inferred from this study that the cooling height and PMG-HTS arrangement are key parameters for guidance force, levitation force, magnetic stiffness and efficiency of Maglev systems. It is believed that this study will supply useful references for practical application of HTS Maglev systems.
AtıfScopus60WoS59OpenAlex61
İncele - MakaleYalnız künye2015Scopus SJRQ3Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
Cinar, Mehmet; Karabacak, Mehmet; Chand, Satish; Shukla, Vikas K.; Sinha, Leena; Prasad, Onkar; Singh, Manoj Pratap; Asiri, Abdullah M.
This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C9H9NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylyl isothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis.
AtıfScopus7WoS5OpenAlex5İncele - MakaleYalnız künye2015Scopus SJRQ1An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid
Cinar, Mehmet; Karabacak, Mehmet; Asiri, Abdullah M.
In this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The conformational analysis of the studied molecule was determined theoretically using density functional computations for ground state, and compared with previously reported experimental findings. The vibrational transitions were examined by measured FT-IR and FT-Raman spectroscopic data, and also results obtained from B3LYP and CAM-B3LYP functionals in combination with 6-311++G(d,p) basis set. The recorded proton and carbon NMR spectra in DMSO solution were analyzed to obtain the exact conformation. Due to intermolecular hydrogen bondings, NMR calculations were performed for the dimeric form of 5-MeOICA and so chemical shifts of those protons were predicted more accurately. Finally, electronic properties of steady compound were identified by a comparative study of UV absorption spectra in ethanol and water solution and TD-DFT calculations.
AtıfScopus23WoS22OpenAlex24
İncele - MakaleYalnız künye2015Scopus SJRQ2GaN thin film deposition on glass and PET substrates by thermionic vacuum arc (TVA)
Pat, Suat; Korkmaz, Şadan; Özen, Soner; Şenay, Volkan
In this paper, GaN thin film production was realized by thermionic vacuum arc (TVA), a plasma deposition technique, for the first time. We present a new deposition mechanism for GaN thin films with a very short production time. Microstructure properties of samples were analyzed by X-ray diffractometry. The peak at 2θ = 72.88° corresponding to GaN (0004) was detected in XRD spectra. The surface morphology of the deposited GaN films was analyzed using field emission scanning electron microscopy and atomic force microscopy. The surface properties of the produced samples are quite different. The average roughness values were determined to be 0.48 nm for GaN/PET and 1.17 nm for GaN/glass. The optical properties (i.e., refractive index and reflection) were determined using an interferometer. Moreover, the obtained optical data were compared with bulk GaN materials. The refractive indexes were measured as 2.2, 3,0 and 2,5 for the GaN/glass, GaN/PET and bulk GaN, respectively. The transparencies of the different GaN-coated substrates are nearly the same. The obtained band gap values were measured in the energy range of 3.3-3.5 eV. TVA is a novel non-reactive plasma technique for the generation of metal organic thin films. The main advantage of this method is its fast deposition rate without any loss in the quality of the films.
AtıfScopus32WoS31OpenAlex34İncele - MakaleAçık Erişim2015Scopus SJRQ2Optimum design of steel space frames with composite beams using genetic algorithm
Artar, Musa; Daloʇlu, Ayşe T.
This paper presents an optimization process using Genetic Algorithm (GA) for minimum weight by selecting suitable standard sections from a specified list taken from American Institute of Steel Construction (AISC). The stress constraints obeying AISC-LRFD (American Institute of Steel Construction - Load and Resistance Factor Design), lateral displacement constraints being the top and inter-storey drift, mid-span deflection constraints for the beams and geometric constraints are considered for optimum design by using GA that mimics biological processes. Optimum designs for three different space frames taken from the literature are carried out first without considering concrete slab effects in finite element analyses for the constraints above and the results are compared with the ones available in literature. The same optimization procedures are then repeated for the case of space frames with composite (steel and concrete) beams. A program is coded in MATLAB for the optimization processes. Results obtained in the study showed that consideration of the contribution of the concrete on the behavior of the floor beams results with less steel weight and ends up with more economical designs.
AtıfScopus18İncele - MakaleYalnız künye2015Scopus SJRQ1Evaluation of polycyclic aromatic hydrocarbons in Circassian cheese by high-performance liquid chromatography with fluorescence detection
Gul, Osman; Dervisoglu, Muhammet; Mortas, Mustafa; Aydemir, Oguz; Ilhan, Eda; Aksehir, Kubra
Polycyclic aromatic hydrocarbons (PAH) in traditional/industrial smoked and unsmoked Circassian cheeses available in Turkish markets were analysed using solid-phase extraction, followed by high-performance liquid chromatography (HPLC) with fluorescence detection. Mean levels of a total of 9 PAHs in smoked traditional and industrial Circassian cheeses were 19.6 and 6.73μgkg-1, while levels in unsmoked traditional and industrial cheeses were 0.77 and 0.49μgkg-1, respectively. The dominant individual PAHs found were naphthalene and acenaphthene. Benzo[a]pyrene, a marker compound representing carcinogenic PAHs, was found in 90% and 30% of traditional smoked and unsmoked Circassian cheeses, 52% and 24% of industrial smoked and unsmoked cheeses, respectively. Correlation statistical analysis showed that benzo[a]pyrene was a good marker for total 9 PAHs in Circassian cheese samples (rB[a]P/sum of 9 PAHs=0.816, p<0.01) as well as the best marker for 5 carcinogenic PAHs (rB[a]P/carcinogenic PAHs=0.904, p<0.01). Risk assessment conducted using daily intakes of sum of 9 PAH levels found in both traditional and industrial smoked Circassian cheese samples showed high risk compared with unsmoked cheeses.
AtıfScopus22WoS21OpenAlex20İncele - MakaleAçık Erişim2015Scopus SJRQ2Impact of exopolysaccharide production on functional properties of some Lactobacillus salivarius strains
Mercan, Emin; İspirli, Hümeyra; Sert, Durmuş; Yılmaz, Mustafa Tahsin; Dertli, Enes
The aim of this work was to characterize functional properties of Lactobacillus salivarius strains isolated from chicken feces. Detection of genes responsible for exopolysaccharide (EPS) production revealed that all strains harbored a dextransucrase gene, but p-gtf gene was only detected in strain E4. Analysis of EPS production levels showed significant alterations among strains tested. Biofilm formation was found to be medium composition dependant, and there was a negative correlation with biofilm formation and EPS production. Autoaggregation properties and coaggregation of L. salivarius strains with chicken pathogens were appeared to be specific at strain level. An increment in bacterial adhesion to chicken gut explants was observed in L. salivarius strains with the reduction in EPS production levels. This study showed that strain-specific properties can determine the functional properties of L. salivarius strains, and the interference of these properties might be crucial for final selection of these strains for technological purposes.
AtıfScopus19WoS16OpenAlex21İncele - MakaleAçık Erişim2015Scopus SJRQ1Determination of Reference-Plane Invariant, Thickness-Independent, and Broadband Constitutive Parameters of Thin Materials
Hasar, Ugur C.; Kaya, Yunus; Barroso, Joaquim José; Ertugrul, Mehmet
We propose an effective microwave method for reference-plane-invariant and thickness-independent constitutive parameters measurement of thin materials. A function depending only on the interface reflection coefficient to facilitate fast computations of constitutive parameters is derived. In addition to the extraction of sample thickness, the method can also be applied to unique retrieval of constitutive parameters whose electromagnetic properties are yet unknown. We have performed an uncertainty analysis to examine how the accuracy of the method can be improved. Finally, we have compared the proposed method with other similar methods in the literature using measurements of distilled water and a thinner Plexiglas sample (1 mm). From the comparison, we note that the accuracy of our proposed method is not affected by any inaccurate knowledge of reference-plane positions and the sample length (or both) while those of compared methods are seriously decreased.
AtıfScopus53WoS52OpenAlex52İncele - MakaleAçık Erişim2015Scopus SJRQ3The effect of self-construal on statue and role-relaxed consumption
Başar, Enes Emre; Erciş, Aysel
Consumer behavior researches indicate that individuals prefer the products which are compatible with themselves. For instance, individuals with highly independent-self take into account the functional benefits whereas individuals with highly interdependent-self take into account the symbolic benefits on their product preferences. Related studies in literature show that there are two different consumption patterns, which are called statue and role-relaxed consumptions, those take the lead on explaining consumers’ brand or product preferences. Statue consumption concentrates on symbolic meanings of the products, whereas role-relaxed consumption focuses on the functional benefits. This research examines the effects of self-construal on statue and role-relaxed consumption patterns with reference to the close relationships of independent self and interdependent self with role-relaxed consumption and statue consumption, respectively. The results indicate that self-construal has significant effects on statue and role-relaxed consumption.
AtıfOpenAlex2İncele - MakaleAçık Erişim2015Scopus SJRQ1Investigation on the morphology and surface free energy of the AlGaN thin film
Özen, Soner; Şenay, Volkan; Pat, Suat; Korkmaz, Şadan
The purpose of this paper is to analyze surface properties of AlGaN thin film produced using thermionic vacuum arc technique. Thermionic vacuum arc is an alternative deposition technique for GaN thin films that produces in a very short production time for GaN-based solid-state applications. XRD results showed that AlGaN thin film with cubic crystal structure on a amorphous glass was grown. Conductivity type of AlGaN thin film is determined as p-type by hot-probe method which is a very simple method. The surface morphology was analyzed and discussed using field emission scanning electron microscopy (FESEM) and atomic force microscopy. The contact angles in four different testing liquid and surface free energy of the AlGaN thin film were investigated by optical tensiometer.
AtıfScopus27WoS27OpenAlex28İncele - MakaleAçık Erişim2015Scopus SJRQ2Simultaneous separation and preconcentration of Cd(II), Co(II), and Ni(II) ions in environmental samples by carrier element-free coprecipitation method prior to their flame atomic absorption spectrometric determination
Duran, Celal; Ozdes, Duygu; Akcay, Hakki Turker; Serencam, Huseyin; Tufekci, Mehmet
ABSTRACT: In the present study, Cd(II), Co(II), and Ni(II) ions were separated and preconcentrated via carrier element-free coprecipitation (CEFC) method by using an organic coprecipitating agent, 1,2-bis-(2-tosyl ethoxy) benzene (BTEB), prior to their flame atomic absorption spectrometric (FAAS) detections. The experimental conditions were optimized in terms of pH of the aqueous solution, BTEB amount, standing time, centrifugation rate and time, and sample volume. Under the optimum experimental conditions, the detection limits for Cd(II), Co(II), and Ni(II) ions were found to be 0.13, 0.67, and 0.46 μg L−1, respectively, and the relative standard deviations for the analyte ions were found to be lower than 4.0%. The accuracy of the method was tested by analyzing certified reference material and spike tests. The method was applied to determine the levels of Cd(II), Co(II), and Ni(II) ions in sea and stream water, macaroni, red lentil, and cracked wheat samples.
AtıfScopus17WoS16OpenAlex16İncele - MakaleAçık Erişim2015Scopus SJRQ1Effect of onboard PM position on the magnetic force and stiffness performance of multi-seeded YBCO
Ozturk, K.; Kabaer, M.; Abdioglu, M.
Abstract In implemented studies before, although some advancements have been achieved in improving on the levitation or guidance force efficiency of YBCOs separately, both of these forces could not been enhanced simultaneously. In our study, we investigated levitation, guidance force and magnetic stiffness properties of multi-seeded YBCO bulk depending on different position of onboard PM in different CHs above a Halbach PMG to obtain larger vertical load capability, stability and relating stiffness values at the same time. The levitation, guidance force and relating stiffness measurements were carried out between multi-seeded YBCO and Halbach PMG depending on the onboard PM positions and cooling heights after the magnetic flux distributions modelling of Halbach PMG with onboard PMs. In this paper, it has clearly seen that the levitation force and the vertical magnetic stiffness values increase in optimal onboard PM position, with negligible lose in guidance force and lateral magnetic stiffness values. It is inferred from this study that reasonable position of the onboard PM according to PMG, the cooling conditions and compatibility of YBCO-PMG arrangement in point of magnetic flux distribution are key parameters for efficiency of the load, guidance force and relating magnetic stiffness of Maglev systems. The results obtained in this study have a potential on improvement of HTS Maglev system electromagnetic force capability.
AtıfScopus19WoS18OpenAlex19İncele - MakaleAçık Erişim2015Scopus SJRQ1Positive periodic solutions of nonlinear differential equations system with nonstandard growth
Ayazoglu Mashiyev, Rabil; Avci, Mustafa
In this work, we study the existence of positive periodic solutions for a p(t)-Laplacian system.
AtıfScopus2WoS2OpenAlex2İncele - MakaleYalnız künye2015Scopus SJRQ2Optimum design of steel frames with semi-rigid connections and composite beams
Artar, Musa; Daloʇlu, Ayşe T.
In this paper, an optimization process using Genetic Algorithm (GA) that mimics biological processes is presented for optimum design of planar frames with semi-rigid connections by selecting suitable standard sections from a specified list taken from American Institute of Steel Construction (AISC). The stress constraints as indicated in AISC-LRFD (American Institute of Steel Construction - Load and Resistance Factor Design), maximum lateral displacement constraints and geometric constraints are considered for optimum design. Two different planar frames with semi-rigid connections taken from the literature are carried out first without considering concrete slab effects in finite element analyses and the results are compared with the ones available in literature. The same optimization procedures are then repeated for full and semi rigid planar frames with composite (steel and concrete) beams. A program is developed in MATLAB for all optimization procedures. Results obtained from this study proved that consideration of the contribution of the concrete on the behavior of the floor beams provides lighter planar frames.
AtıfScopus16WoS16OpenAlex9İncele - MakaleYalnız künye2015Scopus SJRQ3Some physical properties of the SiGe thin film coatings by thermionic vacuum arc (TVA)
Özen, Soner; Pat, Suat; Şenay, Volkan; Korkmaz, Şadan; Geçici, Birol
SiGe thin films were deposited on glass and PET substrate by the thermionic vacuum arc (TVA) method for the first time. TVA is an anodic plasma generator which works in high vacuum conditions. Highly pure and quality films can be deposited on different substrates by means of this method. In order to characterize the produced films, X-ray diffraction, field emission scanning electron microscope (FESEM), atomic force microscope (AFM), energy dispersive X-ray spectrometer (EDX), optical tensiometer, UV-Vis spectrophotometer and spectroscopic ellipsometer (SE) devices were used. The obtained XRD peaks at 47° and 75° are described to the reflections of (220) and (331) planes of Ge or Si. According to the measurement results, substrates materials are affect the surface and optical properties of the deposited SiGe layers. SiGe coated samples with low optical band gaps exhibit low transparency and high absorption. The structures are homogenous and less rough.
AtıfScopus15WoS16OpenAlex14İncele - MakaleAçık Erişim2015Scopus SJRQ2Optimum design of composite steel frames with semi-rigid connections and column bases via genetic algorithm
Artar, Musa; Daloʇlu, Ayşe T.
A genetic algorithm-based minimum weight design method is presented for steel frames containing composite beams, semi-rigid connections and column bases. Genetic Algorithms carry out optimum steel frames by selecting suitable profile sections from a specified list including 128 W sections taken from American Institute of Steel Construction (AISC). The displacement and stress constraints obeying AISC Allowable Stress Design (ASD) specification and geometric (size) constraints are incorporated in the optimization process. Optimum designs of three different plane frames with semi-rigid beam-to-column and column-to-base plate connections are carried out first without considering concrete slab effects on floor beams in finite element analyses. The same optimization procedures are then repeated for the case of frames with composite beams. A program is coded in MATLAB for all optimization procedures. Results obtained from the examples show the applicability and robustness of the method. Moreover, it is proved that consideration of the contribution of concrete on the behavior of the floor beams enables a lighter and more economical design for steel frames with semi-rigid connections and column bases.
AtıfScopus26WoS25OpenAlex21İncele - MakaleAçık Erişim2015Scopus SJRQ2Characterization of functional properties of enterococcus faecium strains isolated from human gut
İspirli, Humeyra; Demirbaş, Fatmanur; Dertli, Enes
The aim of this work was to characterize the functional properties of Enterococcus faecium strains identified after isolation from human faeces. Of these isolates, strain R13 showed the best resistance to low pH, bile salts, and survival in the simulated in vitro digestion assay, and demonstrated an important level of adhesion to hexadecane as a potential probiotic candidate. Analysis of the antibiotic resistance of E. faecium strains indicated that in general these isolates were sensitive to the tested antibiotics and no strain appeared to be resistant to vancomycin. Examination of the virulence determinants for E. faecium strains demonstrated that all strains contained the virulence genes common in gut-and food-originated enterococci, and strain R13 harboured the lowest number of virulence genes. Additionally, no strain contained the genes related to cytolysin metabolism and showed hemolytic activity. The antimicrobial role of E. faecium strains was tested against several pathogens, in which different levels of inhibitory effects were observed, and strain R13 was inhibitory to all tested pathogens. PCR screening of genes encoding enterocin A and B indicated the presence of these genes in E. faecium strains. Preliminary characterization of bacteriocins revealed that their activity was lost after proteolytic enzyme treatments, but no alteration in antimicrobial activity was observed at different pHs (3.5 to 9.5) and after heat treatments. In conclusion, this study revealed the functional characteristics of E. faecium R13 as a gut isolate, and this strain could be developed as a new probiotic after further tests.
AtıfScopus41WoS37OpenAlex42İncele - MakaleAçık Erişim2015Scopus SJRQ3Measuring attention in second language reading using Eye-tracking: The case of the noticing hypothesis
Dolgunsöz, Emrah
Taking Schmidt's (1990) noticing hypothesis as point of departure this study aims to measure attention and learning gains during second language (L2) reading by making use of eye-tracking methodology. Relying on Robinson's hierarchical memory model (1995, 2003), it is hypothesized that vocabulary learning and attention are closely associated. After a vocabulary pre-test, seventy-five learners of English read a standard text individually while their eye movements were being recorded followed by an immediate post-test. The results revealed that learners spent more time on unknown words than they did on familiar ones. Attention and learning gains also positively correlated; fixation values on an unknown word increased its further recognition probability in post-test. Finally, the findings revealed a cut-offpoint of approximately 450ms as an activation threshold for noticing. Eye-tracking as a technique to measure attention in second language acquisition (SLA) was also discussed.
AtıfScopus15OpenAlex22İncele - MakaleAçık Erişim2015Scopus SJRQ2Experimental study to remediate acid fuchsin dye using laccase-modified zeolite from aqueous solutions
Kalkan, Ekrem; Nadaroglu, Hayrunnisa; Celebi, Neslihan; Celik, Hulya; Tasgin, Esen
This paper studies, the removal of acid fuchsin dye from aqueous solutions using zeolite natural material after its modification with laccase from Russulaceae (Lactarius volemus). Batch adsorption experiments were performed as a function of pH, contact time, temperature, and adsorbent dosage. The optimum results were obtained at pH 5, contact time of 60 min, temperature of 60ºC, and an adsorbent dosage of 1.5 mg/mL. The isotherm studies show that the adsorption experimental data are fitted well by Langmuir isotherm model. The adsorption capacity found is 31 mg/g. The kinetics of AFD adsorption on LMZ is best described with the pseudo-first-order kinetics model. Thermodynamic parameters including Gibbs free energy, enthalpy, and entropy changes indicate that the adsorption of Acid Fuchsin dye onto laccase-modified zeolite is feasible, spontaneous, and exothermic. The results show that laccase-modified zeolite can be used as an alternative lowcost adsorbent for dye removal from aqueous solutions.
AtıfScopus33WoS27OpenAlex29İncele - MakaleYalnız künye2015Scopus SJRQ1Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
Srivastava, Ruchi; Sinha, L.; Karabacak, M.; Prasad, O.; Pathak, S.K.; Asiri, A.M.; Cinar, M.
(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear optical properties of 2-(2-benzothiazolylthio)-ethanol (BTZTE) were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The FT-IR and FT-Raman spectra were measuredinthe condensed state. The fundamental vibrational wavenumbers as well as their intensities were calculated, and a good correlation between experimental and scaled calculated wavenumbers was accomplished. The electric dipole moment, polarizability and the first hyperpolarizability values of the BTZTE were calculated at the same level of theory and basis set. The results show that the BTZTE molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. UV spectrum of the studied molecule was recorded in the region 200-500 nm and the electronic properties were predicted by time-dependent DFT approach. The calculated transition energies are in good concurrency with the experimental data. 1H nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The thermodynamic properties of the studied compound at different temperatures were calculated. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule.
AtıfScopus23WoS28OpenAlex28İncele