Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 18 of 18
Full-Text Articles in Physical Sciences and Mathematics
Theoretical Analysis Of Oled Performances Of Some Aromatic Nitrogen-Containing Ligands, Mustafa Eli̇k
Theoretical Analysis Of Oled Performances Of Some Aromatic Nitrogen-Containing Ligands, Mustafa Eli̇k
Turkish Journal of Chemistry
It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) and hole transfer material (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, in the present work, the OLED performances of some cyclic aromatic structures such as 4,4'azopyridine [AZPY], 4,4'-bipyridine [BIPY], 1,2-bis[4'-(4-methylphenyl)2,2':6'2' '-terpyridin6-yl]ethyne (BISTERPY), 5,5'-diamino-2,2'-bipyridine (DABP), dipyrido[3,2-a:2',3'c]phenazine (DPP), 4,7-phenanthroline (PHEN) including nitrogen atom have been theoretically analyzed. It is important to note that B3LYP/6-31G(d) and B3LYP/TZP levels of the theory were taken into account for the calculations about monomeric and dimeric structures, respectively. Additionally, the …
An Experimental And Theoretical Analysis Of Supercritical Carbon Dioxide Extraction Of Cu(Ii) And Pb(Ii) Ions In The Form Of Dithizone Bidentate Complexes, Jeton Halili, Avni Berisha
An Experimental And Theoretical Analysis Of Supercritical Carbon Dioxide Extraction Of Cu(Ii) And Pb(Ii) Ions In The Form Of Dithizone Bidentate Complexes, Jeton Halili, Avni Berisha
Turkish Journal of Chemistry
For more than five decades, dithizone has been widely used as an analytical reagent. This ligand forms strongly colored complexes with metal ions and this ability to form complexes can be used for extraction/removal of certain metal ions in addition to analytical determination. In static mode, the supercritical carbon dioxide extraction of copper and lead ions from aqueous solutions after complexation by the dithizone ligand is studied (at two different conditions: a) p = 120 bar, T = 30 °C, and b) p = 72 bar, T = 50 °C). The addition of methanol improved the extraction process by modulating …
A Theoretical Study Of Co Adsorption On Cu(211) Surface With Coverage Effects, Murat Oluş Özbek
A Theoretical Study Of Co Adsorption On Cu(211) Surface With Coverage Effects, Murat Oluş Özbek
Turkish Journal of Chemistry
CO adsorption on the Cu(211) surface was investigated using energy, geometry and vibrational data, which were produced through periodic DFT computations. Adsorption on the (111) terrace, as well as the previously reported top and bridge sites of the step-edges, was studied at 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00 monolayer (ML) CO coverage. Results showed that up to and including 0.50 ML, on-top or bridge adsorption is preferred on the step-edges. When 0.50 ML is exceeded, top-bridge alternating patterns become feasible on the step edges along with possible shifts towards the terrace. Several feasible patterns were identified at 0.66, 0.75, …
A Study Of Silicon And Germanium-Based Molecules In Terms Of Solar Cell Devices Performance, Emi̇ne Taniş
A Study Of Silicon And Germanium-Based Molecules In Terms Of Solar Cell Devices Performance, Emi̇ne Taniş
Turkish Journal of Chemistry
Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that are thought to be suitable for these energy sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) and 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) compounds that are thought to have excellent photovoltaic properties, electronic and charge transport properties were investigated experimentally and theoretically. The total energies, absorption spectra, Fermi energy (Efl) and work function (φ), maximum open circuit voltage (VOC), reorganization energies (λe and λh), frontier molecular orbital …
Theoretical Investigation Of The Interaction Between The Metal Phthalocyanine [Mpc] A(M = Sc, Ti, And V; A = ?1, 0, And +1) Complexes And Formaldehyde, Nasim Hassani
Turkish Journal of Chemistry
Formaldehyde (FA, CH2O) is one of the toxic volatile organic compounds that cause harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine (MPc) molecules was studied by employing density functional theory calculations. A variety of [MPc] a (M = Sc, Ti, and V; a = -1, 0, and +1) complexes were studied, and the electronic properties, interaction energies, and charge transfer properties of all of the studied molecules were systematically discussed. Among the studied complexes, the Sc and Ti phthalocyanines were more reactive toward the adsorption of FA gas. Moreover, it was …
Design Of Novel Substituted Phthalocyanines; Synthesis And Fluorescence, Dft,Photovoltaic Properties, Mehmet Sali̇h Ağirtaş, Derya Güngördü Solğun, Ümi̇t Yildiko, Abdullah Özkartal
Design Of Novel Substituted Phthalocyanines; Synthesis And Fluorescence, Dft,Photovoltaic Properties, Mehmet Sali̇h Ağirtaş, Derya Güngördü Solğun, Ümi̇t Yildiko, Abdullah Özkartal
Turkish Journal of Chemistry
The 4-(2-[3,4-dimethoxyphenoxy] phenoxy) phthalonitrile was synthesized as the starting material of new syntheses. Zinc, copper, and cobalt phthalocyanines were achieved by reaction of starting compound with Zn(CH3COO)2, CuCl2, and CoCl2 metal salts. Basic spectroscopic methods such as nuclear magnetic resonance electronic absorption, mass and infrared spectrometry were used in the structural characterization of the compounds. Absorption, excitation, and emission measurements of the fluorescence zinc phthalocyanine compound were also investigated in THF. Then, structural, energy, and electronic properties for synthesized metallophthalocyanines were determined by quantum chemical calculations, including the DFT method. The bandgap of HOMO and LUMO was determined to be …
Synthesis, Optical, And Structural Properties Of Bisphenol-Bridgedaromatic Cyclic Phosphazenes, Bünyemi̇n Çoşut, Burcu Topaloğlu Aksoy, Süreyya Oğuz Tümay, Ahmet Şenocak, Serkan Yeşi̇lot
Synthesis, Optical, And Structural Properties Of Bisphenol-Bridgedaromatic Cyclic Phosphazenes, Bünyemi̇n Çoşut, Burcu Topaloğlu Aksoy, Süreyya Oğuz Tümay, Ahmet Şenocak, Serkan Yeşi̇lot
Turkish Journal of Chemistry
Phenoxy- and naphthoxy-substituted bisphenol-bridged cyclic phosphazenes were synthesized in 2 steps and their thermal, photophysical, and electrochemical properties were investigated. The structures of the cyclic phosphazene compounds were determined by ESI-MS mass spectrometry and $^{1}$H, $^{13}$C, and $^{31}$P NMR spectroscopies. The photophysical studies of phenoxy- and naphthoxy-substituted bridged cyclophosphazenes were investigated by means of absorption and fluorescence spectroscopies in different solvents. Thermal and electrochemical properties of the target compounds were also studied. Furthermore, the excimer emissions through intramolecular interactions in solution and in solid state were investigated by fluorescence spectroscopy and the theoretical calculations were performed in detail using DFT.
Fluorescent Sensing Platform For Low-Cost Detection Of Cu$^{\Mathbf{2+}}$ By Coumarin Derivative: Dft Calculation And Practical Application In Herbal And Black Tea Samples, Tahi̇r Savran, Abdurrahman Karagöz, Şükri̇ye Ni̇han Karuk Elmas, Duygu Aydin, Furkan Özen, Kenan Koran, Fatma Nur Arslan, Ahmet Orhan Görgülü, İbrahi̇m Yilmaz
Fluorescent Sensing Platform For Low-Cost Detection Of Cu$^{\Mathbf{2+}}$ By Coumarin Derivative: Dft Calculation And Practical Application In Herbal And Black Tea Samples, Tahi̇r Savran, Abdurrahman Karagöz, Şükri̇ye Ni̇han Karuk Elmas, Duygu Aydin, Furkan Özen, Kenan Koran, Fatma Nur Arslan, Ahmet Orhan Görgülü, İbrahi̇m Yilmaz
Turkish Journal of Chemistry
A fluorogenic probe based on a coumarin-derivative for Cu$^{2+}$ sensing in CH$_{3}$CN/H$_{2}$O media (v/v, 95/5, 5.0 \textmu M) was developed and applied in real samples. 3-(4-chlorophenyl)-6,7-dihydroxy-coumarin (MCPC) probe was obtained by synthetic methodologies and identified by spectral techniques. The probe MCPC showed remarkable changes with a ``turn-off'' fluorogenic sensing approach for the monitoring of Cu$^{2+}$ at 456 nm under an excitation wavelength of 366 nm. The response time of the probe MCPC was founded as only 1 min. The detection limit of the probe MCPC was recorded to be 1.47 nM. The binding constant and possible stoichiometric ratio (1:1) values …
A Theoretical Investigation On The Activation Of Small Molecules By A Disilenide: A Dft Prediction, Cem Burak Yildiz, Akin Azi̇zoğlu
A Theoretical Investigation On The Activation Of Small Molecules By A Disilenide: A Dft Prediction, Cem Burak Yildiz, Akin Azi̇zoğlu
Turkish Journal of Chemistry
Herein, we proposed several mechanistic scenarios for activation of small molecules (NH$_{3}$, CO$_{2}$, CS$_{2}$, H$_{2}$, CH$_{4}$, N$_{2}$, and N$_{2}$O) by a disilicon analogue of a vinyl anion (1H) using density functional theory (DFT) calculations. The DFT results established that all the possible reactions to yield a variety of potential products have an exergonic nature except for the activation of N$_{2}$ with the obtained overall energy of $\Delta $G = 33.6 kcal mol$^{-1}$. Moreover, the highest exergonic character was $\Delta $G = $-$95.8 kcal mol$^{-1}$ for N$_{2}$O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation …
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Turkish Journal of Chemistry
Molecular and electronic structures of a novel Al$_{30}$O$_{30}$ star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al$_{20}$O$_{30}$ perfect cage and Al$_{50}$O$_{75}$ tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding. The HOMO and LUMO of the SANC arose mostly from Al 3s and 2p atomic orbitals. The …
Experimental And Theoretical Investigation Of The Reaction Between Co$_{2}$ And Carbon Dioxide Binding Organic Liquids, Hi̇lal Tankal, Özge Yüksel Orhan, Erdoğan Alper, Telhat Özdoğan, Hakan Kayi
Experimental And Theoretical Investigation Of The Reaction Between Co$_{2}$ And Carbon Dioxide Binding Organic Liquids, Hi̇lal Tankal, Özge Yüksel Orhan, Erdoğan Alper, Telhat Özdoğan, Hakan Kayi
Turkish Journal of Chemistry
The reaction kinetics of CO$_{2}$ absorption into new carbon dioxide binding organic liquids (CO$_{2}$BOLs) was comprehensively studied to evaluate their potential for CO$_{2}$ removal. A stopped-flow apparatus with conductivity detection was used to determine the CO$_{2}$ absorption kinetics of novel CO$_{2}$BOLs composed of DBN (1,5-diazabicyclo[4.3.0]non-5-ene)/1-propanol and TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene)/1-butanol. A modified termolecular reaction mechanism for the reaction of CO$_{2}$ with CO$_{2}$BOLs was used to calculate the observed pseudo-first-order rate constant k$_{0}$ (s$^{-1})$ and second-order reaction rate constant k$_{2}$ (m$^{3}$/kmol.s). Experiments were performed by varying organic base (DBN or TBD) weight percentage in alcohol medium for a temperature range of 288-308 K. …
Nature Of Second-Order Nonlinear Optical Response In Phthalocyanine Derivatives: A Density Functional Theory Study, Chiming Wang, Chao Chen, Qingqi Zhang, Dongdong Qi, Jianzhuang Jiang
Nature Of Second-Order Nonlinear Optical Response In Phthalocyanine Derivatives: A Density Functional Theory Study, Chiming Wang, Chao Chen, Qingqi Zhang, Dongdong Qi, Jianzhuang Jiang
Turkish Journal of Chemistry
Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C_{\infty v}-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (\beta_{HRS}) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic \beta_{HRS} value along with an increase in incident light energy.
A Combined First Principles Tddft And Experimental Study On The Uv-Vis Spectra Properties Of M(P-Nitrophenyl Azo Resorcinol)_3 Complexes (M: Fe, Cr), Tuğba Ari̇fi̇oğlu, Meli̇s Efeçinar, Nuray Şatiroğlu
A Combined First Principles Tddft And Experimental Study On The Uv-Vis Spectra Properties Of M(P-Nitrophenyl Azo Resorcinol)_3 Complexes (M: Fe, Cr), Tuğba Ari̇fi̇oğlu, Meli̇s Efeçinar, Nuray Şatiroğlu
Turkish Journal of Chemistry
UV-Vis absorption data of p-nitrophenyl azo resorcinol (Magneson I) and its 2 Fe(III) and Cr(III) complexes were investigated both experimentally and theoretically. The geometries were optimized at BP86/TZVP level. The most stable spin states were computed as doublet and quartet for Fe(magneson)_3 and Cr(magneson)_3 complexes, respectively. Time-dependent density functional theory (TDDFT) was employed to explore the absorption spectra properties, whereas the solvent effects were taken into account using the polarizable continuum model (PCM). The M06, B3LYP, and PBE0 hybrid functionals together with TZVP/LANL2TZ basis sets were used for comparing the results with experimental data. The theoretical analysis of electronic structure …
Synthesis, Characterization, And Dft Calculation Of A Pd(Ii) Schiff Base Complex, Alireza Akbari, Zahra Alinia
Synthesis, Characterization, And Dft Calculation Of A Pd(Ii) Schiff Base Complex, Alireza Akbari, Zahra Alinia
Turkish Journal of Chemistry
The 4-((E)-(2-((E)-2, 4-dihydroxybenzylideneamino) ethylimino) methyl) benzene-1,3-diol tetradentate ligand, H_2L, reacted with PdCl_2 to produce the related complex. The complex was characterized by elemental analysis, infrared and electronic spectroscopy, thermogravimetric study, and molar conductance. Furthermore, the fully optimized geometries were calculated using the ADF 2009.01 package. Comparison between the calculated and experimental results covering molecular structures, assignment of fundamental vibrational modes, and thermodynamic properties were investigated. The optimized molecular geometries were compared with the experimental data obtained from X-ray data of a similar complex, which indicated that the theoretical results agree with the corresponding experimental values. The UV-Vis spectrum of the …
Ni_{55} Nanocluster: A Density Functional Theory Study Of The Binding Energy Of Nickel And Ethylene Adsorption, Nusret Duygu Yilmazer, Mehmet Ferdi̇ Fellah, Işik Önal
Ni_{55} Nanocluster: A Density Functional Theory Study Of The Binding Energy Of Nickel And Ethylene Adsorption, Nusret Duygu Yilmazer, Mehmet Ferdi̇ Fellah, Işik Önal
Turkish Journal of Chemistry
Ethylene adsorption on a Ni_{55} nanocluster was studied by means of the density functional theory (DFT)/B3LYP using the basis sets of 6-31G(d,p) and 86-411(41d)G in Gaussian 03. The Ni_{55} nanocluster was found to have a distorted icosahedral geometry, in accordance with the experimental findings. The binding energy value for the Ni_{55} nanocluster was calculated to be 3.51 eV/atom using equilibrium geometry calculations. The estimated bulk nickel binding energy was in reasonable agreement with the experimental value (4.85 versus 4.45 eV/atom). In addition, equilibrium geometry calculations were performed for ethylene adsorption on the Ni_{55} nanocluster for 2 different coordination numbers of …
E)--2--Acetyl--4--(4--Methoxyphenyldiazenyl) Phenol: X--Ray And Dft--Calculated Structure, Serap Yazici, Çi̇ğdem Albayrak, İsmai̇l Erdem Gümrükçüoğlu, İsmet Şenel, Orhan Büyükgüngör
E)--2--Acetyl--4--(4--Methoxyphenyldiazenyl) Phenol: X--Ray And Dft--Calculated Structure, Serap Yazici, Çi̇ğdem Albayrak, İsmai̇l Erdem Gümrükçüoğlu, İsmet Şenel, Orhan Büyükgüngör
Turkish Journal of Chemistry
The crystal structure of the title compound, (E)-2-acetyl-4-(4-methoxyphenyldiazenyl) phenol, displays a trans configuration of the azo moiety as found for other azo (diazene) derivatives. The aromatic mean planes are nearly coplanar and the dihedral angle between the 2 aromatic rings is 3.04(8)°. The molecules, with strong intramolecular O--H...O hydrogen bonding, are linked by weak van der Waals interactions in the 3-dimensional network. The molecular geometry, determined using X-ray diffraction techniques, was also calculated with the density functional theory (DFT), employing the hybrid exchange-correlation functional B3LYP. Experimental and theoretical IR spectra of the compound were also calculated for comparison. The results …
A Density Functional Theory Study Of Oxidation Of Benzene To Phenol By N_2o On Fe- And Co-Zsm-5 Clusters, Mehmet Ferdi̇ Fellah, Işik Önal
A Density Functional Theory Study Of Oxidation Of Benzene To Phenol By N_2o On Fe- And Co-Zsm-5 Clusters, Mehmet Ferdi̇ Fellah, Işik Önal
Turkish Journal of Chemistry
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N_2O on relaxed [(SiH_3)_4AlO_4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formation step is the rate-limiting step for both clusters and Co-ZSM-5 surface has a lower activation barrier than the Fe-ZSM-5 surface (i.e. 35.82 …
Activation Of Light Alkanes On Pure And Fe And Al Doped Silica Clusters: A Density Functional And Oniom Study, Mehmet Ferdi̇ Fellah, Işik Önal
Activation Of Light Alkanes On Pure And Fe And Al Doped Silica Clusters: A Density Functional And Oniom Study, Mehmet Ferdi̇ Fellah, Işik Önal
Turkish Journal of Chemistry
C-H bond activation was studied by use of density functional theory (DFT) and ONIOM calculations as implemented in Gaussian 2003 at the B3LYP level utilising 6-31G* as the basis set for Si, Al, and Fe atoms and 3-21G** as the basis set for O and H atoms. Relative energy profiles were determined for pure silica modeled by a Si_7O_{21} cluster and Fe and Al doped silica clusters via coordinate driving calculations. The activation barriers for C-H bond activation of methane and ethane decrease with the substitution of Fe on the silica surface, which theoretically demonstrates a favorable effect of Fe …