DSpace Arşivi :: by Yazar "Karakaya, Mustafa" değerine göre listeleniyor

Yazar "Karakaya, Mustafa" seçeneğine göre listele

Listeleniyor 1 - 20 / 20

A highly sensitive and selective electrochemical sensor based on computer-aided design of molecularly imprinted polymer for the determination of leflunomide
(Elsevier, 2022) Cetinkaya, Ahmet; Kaya, S. Irem; Corman, M. Emin; Karakaya, Mustafa; Atici, Esen Bellur; Ozkan, Sibel A.
This study includes the electrochemical analysis of leflunomide (LEF), used in the treatment of rheumatoid arthritis, with a molecularly imprinted polymer (MIP) based sensor using different electroanalytical methods. In the design of MIPs, the choice of functional monomer is an important step in terms of the stability of the sensor. Based on the computational approach in this study, ortho-phenylenediamine (o-PD) was chosen as a functional monomer based on the comparison of interaction energies (delta E) between LEF and monomers, aniline (ANI) was chosen as a platform to develop MIP-based sensor. Morphological characterization of the developed p(ANI-o-PD) @MIP/GCE sensor was performed using Raman spectroscopy, surface electron microscopy (SEM), contact angle measurements, and electrochemical techniques. Quantitative analysis of LEF was performed using differential pulse voltammetry. Results showed that the p(ANI-o-PD)@MIP/GCE sensor has high selectivity and sensitivity. Under optimum conditions, the linear range was found to be 1 - 10 fM (r = 0.998) and the detection limit to be 0.291 fM. Also, the sensor was applied to pharmaceutical dosage form and serum samples to detect LEF, and satisfactory recovery results of 99.46% and 99.15% were obtained. Finally, the p(ANI-o-PD)@MIP/GCE sensor was evaluated using a non-imprinted polymer (NIP)-based electrochemical sensor. The proposed sensor with good reproducibility was effectively implemented for selective and sensitive detection of LEF in pharmaceutical and human serum samples. These results show that the molecular imprinting approach in detecting LEF is a highly effective technique in the potential of the newly developed sensor.
Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials
(Istanbul Gelisim Üniversitesi, 2017) Karakaya, Mustafa; Ucun, Fatih
The aim of this work is toexplore the stable hydrogenated forms of carbazole and 9-methylcarbazolemolecules byusing M06-2X density functional as computational method. Binding energies per hydrogenatom in these hydrogenatedforms were calculated by the counterpoisecorrection procedure. Relative energies,complexation and binding energies for the conformers of dodecahydrocarbazole werealso calculated. Stabilities of all thehydrogenated forms were discussed by the analysis of the frontier molecularorbitals.
Bloch-Gruneisen Fonksiyonu ile Bazı Katıların Elektriksel Özdirencinin Sıcaklığa Göre Değişiminin Analitik İncelenmesi
(SDU Journal of Science (E-Journal), 2013) Karakaya, Mustafa; Askeroğlu, İskender
Bu çalışmada, binomial açılım teoremi kullanılarak Bloch-Gruneisen fonksiyonunun analitik ifadeleri ile bazı katıların özdirencinin sıcaklığa bağlılığı incelendi. Bu yöntemde, metallerin elektriksel özdirencine elektron-fonon etkileşim katkısı dikkate alındı. Bu sebeple, özdirencin sıcaklığa göre değişmesinin Bloch-Gruneisen fonksiyonları ile analizine yer verildi. Genelleştirilmiş Bloch-Gruneisen fonksiyonu için elde edilen analitik bağıntılar doğrultusunda Mathematica programlama dilinde program oluşturuldu. Kalay metali ve Sn katkılı indiyum oksit bileşiği için farklı sıcaklıklarda özdirenç değerleri hesaplandı. Kullanılan metodun geçerliliği, bu katılara uygulamalarıyla birlikte test edildi.
Complexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study
(Adiyaman University, 2019) Karakaya, Mustafa
This article is an investigation related to the complexation energies, binding abilities, frontier molecular orbital’s energy gaps and dipole moments on dimeric forms of 1-adamantanol, 1-adamantanemethylamine and 1-adamantanecarboxylic acid as the adamantane derivatives. All the optimizations, counterpoise corrections and complexation energy computations have been achieved by density functional theory with B3LYP and WB97XD functionals. In all counterpoise calculations have been used the empirical dispersion method with B3LYP and WB97XD for non-covalent interactions. The more favorable complexation energies have been obtained by B3LYP with the addition of dispersion correction. In addition, the images mapped with total density and electrostatic potential have been obtained in this study. © 2019, Adiyaman University. All rights reserved.
Computational design and fabrication of a highly selective and sensitive molecularly imprinted electrochemical sensor for the detection of enzalutamide
(Elsevier Science Sa, 2022) Kaya, S. Irem; Cetinkaya, Ahmet; Ozcelikay, Goksu; Corman, M. Emin; Karakaya, Mustafa; Atici, Esen Bellur; Ozkan, Sibel A.
This study demonstrates the first electrochemical analysis of an anti-androgen drug enzalutamide with a molecularly imprinted polymer (MIP)-based sensor. An electrochemical sensor was developed through computational approaches for screening functional monomers in the rational design of MIPs. Based on the computational approach, ortho-phenylenediamine (o-PD) was selected as a functional monomer based on the comparison of interaction energies (Delta E) between enzalutamide and monomers. The characterization of the MIP-based sensor was investigated by Raman spectroscopy, surface electron microscopy (SEM), contact angle measurements, and electrochemical techniques. Different electrochemical techniques such as differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS) were utilized for the evaluation of MIP parameters (removal process, incubation time, monomer ratio etc.). MIP@ANI-co-o-PD/GCE showed a linear response in the concentration range between 1 x 10(-16) M and 1 x 10(-15) M with the limit of detection (LOD) and limit of quantification (LOQ) values of 0.019 fM and 0.065 fM, respectively. The application studies from human serum and pharmaceutical dosage form samples were concluded with good recovery results demonstrating the sensor's applicability, selectivity, precision, and accuracy. Furthermore, selectivity studies were carried out with similarly structured compounds teriflunomide and leflunomide. Lastly, the non-imprinted polymer (NIP) based electrochemical sensor was prepared and used for the performance evaluation of the MIP@ANI-co-o-PD/GCE sensor.
Density Functional Theory Study on Conformers of Benzoylcholine Chloride
(Journal of Spectroscopy, 2013) Karakaya, Mustafa; Ucun, Fatih; Tokatlı, Ahmet
The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. The comparison of the experimental and calculated infrared (IR), Raman, and nuclear magnetic resonance (NMR) spectra has indicated that the experimental spectra are formed from the superposition of the spectra of two lowest energy conformers of the compound. So, it was concluded that the compound simultaneously exists in two optimized conformers in the ground state. Also the natural bond orbital (NBO) analysis has supported the simultaneous exiting of two conformers in the ground state. The calculated optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies for both the lowest energy conformers were seen to be in a well agreement with the corresponding experimental data.
Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide
(Pergamon-Elsevier Science Ltd, 2015) Karakaya, Mustafa; Kurekci, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Cirak, Cagri
In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. (C) 2014 Elsevier B.V. All rights reserved.
Experimental and Theoretical Investigations on Quadratic and Cubic Optical Nonlinearities of Cu(II), Co(II), Cd(II), Hg(II), Mn(II), and Zn(II) Transition Metal Coordination Complexes
(Amer Chemical Soc, 2023) Belahlou, Hadjer; Karakas, Asli; Waszkowska, Karolina; Gozutok, Aysun; Karakaya, Mustafa; Guergouri, Mounia; Bouraiou, Abdelmalek
A seriesof Cu(II), Co(II), Cd(II), Hg(II), Mn(II), and Zn(II)complexes (1-6) of (1-methyl-1H-imidazol-2-yl)(phenyl)methanone ligand (L) have been prepared and structurally characterized using single-crystalX-ray diffraction. A study of electrochemical properties has beenconducted by cyclic voltammetry. Transition metal coordination complexesare known to have promising optical nonlinearity behavior. So, toexplore the quadratic and cubic nonlinear optical (NLO) phenomenaof title transition metal coordination structures, several experimentaland theoretical investigations have been introduced, and their resultshave been evaluated. The second-harmonic generation (SHG) and third-harmonicgeneration (THG) techniques by means of the Maker fringe setup havebeen performed to analyze and evaluate the quadratic (& chi;((2))) and cubic (& chi;((3))) susceptibilities onthin films of 1-6 at 1064 nm. The maximum one-photonabsorption (OPA) wavelengths (& lambda;(max)) of 1-6 have been measured utilizing UV-visspectral analysis. To acquire the electric dipole moment (& mu;),static dipole polarizability (& alpha;), and first hyperpolarizability(& beta;) values of 1-6, we have taken advantageof the density functional theory (DFT) at the B3LYP level. The time-dependentHartree-Fock (TDHF) that is known as a very productive quantummechanical procedure has been chosen to achieve the static secondhyperpolarizabilities (& gamma;) and dynamic & alpha;, & beta;, & gamma;,& chi;((2)), and & chi;((3)) for 1-6. The measured data on the & chi;((2)), & chi;((3)), and (& lambda;(max)) results for 1-6 have been confronted with their correspondingcalculated values from the TDHF approach and the configuration interaction(CI) method including all doubly occupied molecular orbitals (MOs).Our calculation results of microscopic dipole polarizabilities andhyperpolarizabilities for 1-6 havealso been crosschecked with similar structures given in the previousworks and outcomes of several reference samples. The second- and third-orderNLO efficiencies produced theoretically and experimentally of thetitle materials have been outlined, revealing that the complexes withclosed-shell electronic states have turned out increments of second-and third-order susceptibility responses. This work has also elucidatedthat the substitutions of metallic cations (Cu2+, Co2+, Cd2+, Hg2+, Mn2+, andZn(2+)) have created favorable impacts upon & chi;((2)) and & chi;((3)) conclusions. Furthermore, we have surveyedthe first and second frontier MOs and their energy gap values viaDFT. Structural characterization and linearand NLO characteristicsof a series of six transition metal coordination complexes. The SHGand THG measurements at 1064 nm have been performed to obtain second-and third-order NLO susceptibilities. To entirely comprehend the second-and third-order NLO phenomena, detailed density functional theoryand ab initio quantum mechanical calculations have also been effectuatedto acquire dispersion-free dipole polarizabilities, second- and third-orderhyperpolarizabilities, and susceptibilities for studied compounds.
Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches
(Pergamon-Elsevier Science Ltd, 2015) Karakaya, Mustafa; Sert, Yusuf; Sreenivasa, Swamy; Suchetan, Parameshwar Adimoole; Cirak, Cagri
In this study, theoretical harmonic vibrational frequencies and geometric parameters of N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide have been investigated by Hartree-Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G (d,p) basis set, for the first time. Experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm-1) of title compound in solid phase have been recorded. Interaction energies, N-H center dot center dot center dot O hydrogen bonds, C-H center dot center dot center dot O and aromatic pi...pi stacking interactions in dimer structures of the title compound have been evaluated by the calculation methods. The dimer calculations have aimed to present the efficacy and performance of M06-2X hybrid functional on the intermolecular interactions and more strongly bound systems for the corrected and interaction energy by the counterpoise correction procedure. The interaction energies by M06-2X approach give more stable results than HF and B3LYP, extremely. The more strongly bonds, especially, on N-H center dot center dot center dot O hydrogen bonds and pi...pi interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective. (C) 2015 Elsevier B.V. All rights reserved.
Nonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies
(Elsevier, 2023) Arduc, Kursat; Karakaya, Mustafa
This paper includes the structural properties, transition state analysis and NLO properties of the ionic liquids in quantum chemical calculations. Hydrogen bond geometries calculated by B3LYP and omega B97XD approaches have been compared with the crystallographic data in the literature. Transition state analysis have been carried out using Synchronous Transit-Guided Quasi-Newton (STQN) method with QST2 option and Density Functional Theory. Forms according to the positions of the proton on hydrogen bond axes and transition states have been evaluated by relative energy scanning. Interactions between anions and cations in ionic liquids optimizations have been studied by CP approach with D2 and D3 versions of Grimme's dispersion correction. Electric dipole moments, dipole polarizability, first and second dipole hyper polarizability and important components have been calculated, statically and dynamically for ionic liquids. Effective and stable structures in terms of NLO have been evaluated. In addition, B3LYP and omega B97XD functionals approaches have been tested considering Grimme's D2/ D3 dispersion models for lithium interactions with bis(trifluoromethanesulfonyl)amide and methylsulfonate anions.
Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes
(Wiley, 2020) Ramle, Abdul Q.; Karakas, Asli; Arof, Abdul K. M.; Karakaya, Mustafa; Taser, Mehmet; Gozutok, Aysun; Chin Fei, Chee
Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine (5) and pyridoindolenine (6) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (mu), dispersion-free dipole polarizability (alpha) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (gamma) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.
Structural and spectroscopic analysis of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione with experimental (FT-IR, Laser-Raman) techniques and ab initio calculations
(Elsevier, 2014) Al-Omary, Fatmah A. M.; Karakaya, Mustafa; Sert, Yusuf; Haress, Nadia G.; El-Emam, Ali A.; Cirak, Cagri
Experimental and theoretical harmonic vibrational frequencies of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione have been investigated in this paper. Experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of title compound in solid phase have been recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been also calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G(d,p) basis set, for the first time. Assignments of vibrational frequencies have been performed by potential energy distribution (PED) analysis. Total density of state (TDOS) diagrams analysis has been also presented for title compound. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Besides, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. (C) 2014 Elsevier B.V. All rights reserved.
Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide
(Taylor & Francis Ltd, 2015) Sert, Yusuf; Karakaya, Mustafa; Cirak, Cagri; Eskiyurt, Buse; Kurekci, Mehmet
The purpose of this study is to investigate the vibrational spectrum of tolbutamide by ab initio techniques in combination with experimental studies. The Fourier transform infrared spectra (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of tolbutamide have been obtained in the solid phase. Assignments have been found by the combination of the vibrational frequencies and the contribution of the potential energy distributions. Assignments have been compared with the theoretical and experimental results of similar structures as reported in the literature. Structural parameters such as bond lengths and angles, frequencies and infrared intensities and Raman activities of tolbutamide have been computed by density functional theory and Hartree-Fock methods using 6-311G++(d,p) and 6-31G(d) basis sets. The computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of tolbutamide frontier molecular orbitals (highest occupied and lowest unoccupied) and its energy gaps have been interpreted with the assistance of quantum chemical calculations.
Su ve Benzen Çözeltilerinde 5,5-Dimetil-1-Pirolin N-Oksit’in Bazi Radikal Ürünlerinin Teorik Ince Yapi Çiftlenim Sabitleri
(Süleyman Demirel Üniversitesi, 2016) Karakaya, Mustafa; Nardali, Sefik; Ucun, Fatih
Su ve benzen çözeltilerinde5,5-dimetil-1-pirolin N-oksit(DMPO)’nun bazi radikal ürünlerinin temel hal optimize yapilari, 6-31G (d,p),6-311++G (d,p), LanL2DZ, LanL2MB ve SDD setlerinde Yogunluk Fonksiyon Teori (DFT/B3LYP,DFT/B3PW91 ve DFT/PBEPBE) ve Hartree Fock (HF) metotlari kullanilarakhesaplandi. Tuzaklanmis radikaller olarak, H, OH, O(CH2)(CH3) ve OC(CH3)3 kullanildi.Tuzaklanan radikallerin hesaplanan izotropik ince yapi çiftlenim sabitlerinin,deneysel veriler uyum içinde oldugu görüldü. Azot radikalinin ß protonundan kaynakli asiri ince yapiçiftlenim sabitinin, azota bagli oksijen çekirdegindeki zit spin yogunlugundanetkilendigi görüldü. Elde edilen bütün teorik sonuçlardan, kullanilan radikalleriçin ince yapi hesaplamalarinda, DFT(B3LYP)/LANL2MB setinin diger setlere kiyasladeneysel veriler ile daha uyumlu sonuçlar verdigi tespit edildi. Ayricaçalisma, bütün radikal ürünleri için teorik geometrik parametreler, baglanmaenerjileri, atomik spin yogunluklari ve hiper konjugatif etkilesim enerjileriile zenginlestirildi.
Su ve Benzen Çözeltilerinde 5,5-Dimetil-1-Pirolin N-Oksit’in Bazı Radikal Ürünlerinin Teorik İnce Yapı Çiftlenim Sabitleri
(2016) Karakaya, Mustafa; Nardali, Şefik; Ucu, Fatih
Su ve benzen çözeltilerinde 5,5-dimetil-1-pirolin N-oksit (DMPO)'nun bazı radikal ürünlerinin temel hal optimize yapıları, 6-31G (d,p), 6-311G (d,p), LanL2DZ, LanL2MB ve SDD setlerinde Yoğunluk Fonksiyon Teori (DFT/B3LYP, DFT/B3PW91 ve DFT/PBEPBE) ve Hartree Fock (HF) metotları kullanılarak hesaplandı. Tuzaklanmış radikaller olarak, H, OH, O(CH2)(CH3) ve OC(CH3)kullanıldı. Tuzaklanan radikallerin hesaplanan izotropik ince yapı çiftlenim sabitlerinin, deneysel veriler uyum içinde olduğu görüldü. Azot radikalinin ? protonundan kaynaklı aşırı ince yapı çiftlenim sabitinin, azota bağlı oksijen çekirdeğindeki zıt spin yoğunluğundan etkilendiği görüldü. Elde edilen bütün teorik sonuçlardan, kullanılan radikaller için ince yapı hesaplamalarında, DFT(B3LYP)/LANL2MB setinin diğer setlere kıyasla deneysel veriler ile daha uyumlu sonuçlar verdiği tespit edildi. Ayrıca çalışma, bütün radikal ürünleri için teorik geometrik parametreler, bağlanma enerjileri, atomik spin yoğunlukları ve hiper konjugatif etkileşim enerjileri ile zenginleştirildi
Synthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix[4]arene
(Taylor & Francis Ltd, 2024) Gozutok, Aysun; Karakas, Asli; Yilmaz, Aydan; Ozkan, Seyda Cigdem; Karakaya, Mustafa
5,17-Di-tert-butyl-11,23-diformyl-26,28-dimethoxycalix[4]arene-25,27-diol (1) has been synthesised, and then characterised via elemental analysis, X-ray diffraction and MALDI-TOF mass spectrometry analyses, and also FT-IR, Raman, H-1 NMR, C-13 NMR, UV-Vis spectral techniques. The density-functional theory (DFT) has been utilised to calculate the electric dipole moment (mu), dispersion-free dipole polarisability (alpha) and second-order hyperpolarisability (beta) values for 1. The maximum one-photon absorption, vibrational frequency and NMR chemical shift descriptions of 1 have been also evaluated employing computational chemistry. Both simulated and also measured UV-Vis, vibrational, NMR spectra for title calix[4]arene have been introduced. Additionally, the conclusions of observed and simulated spectra have been evaluated together so as to assert the accordance among them. It has been ascertained that the examined material has reasonably great quadratic hyperpolarisability, indicating quite well second-order optical nonlinearity behaviour. The highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs) and HOMO-LUMO energy gaps of title structure have been appreciated from DFT. [GRAPHICS] .
The Essential Oils of Laurus nobilis L. and Molecular-Spectroscopic Analysis for 1,8-Cineole
(Sakarya University, 2021) Elkiran, Omer; Karakaya, Mustafa
In the present study, the chemical composition of the essential oils obtained from leaves of Laurus nobilis naturally grown in Turkey were evaluated using by GC and GC-MS and chemical differences were depated in means of chemotaxonomy. The leaves of the plant samples were hydro-distilled. Twenty components were identified representing 99.3% of the oils, The main compounds in the essential oils were; 1,8-cineole (%48.47), β-pinene (%14.45), linalool (%8.15) and α-pinene (%5.97). In addition, the complexation energies, chemical shifts of the carbon and hydrogen atoms in the 1,8-cineole structures were calculated by ab initio theoretical approaches. The performances of the B3LYP and M06 functionals were tested on carbon and hydrogen complexation energies of the investigated compound. The electronegativity effect of oxygen and solvent effect on complexation energy of the carbons and hydrogens were evaluated with the results obtained. © 2021, Sakarya University. All rights reserved.
Theoretical and experimental investigations on vibrational and structural properties of tolazamide
(Elsevier, 2015) Karakaya, Mustafa; Sert, Yusuf; Kurekci, Mehmet; Eskiyurt, Buse; Cirak, Cagri
In this paper, vibrational spectra of tolazamide have been investigated by ab initio techniques in combination with experimental studies. Data on the FT-IR spectra (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of tolazamide have been obtained in the solid phase. Assignments corresponding to the vibrational frequencies have been found and interpreted by the contribution of the potential energy distributions. The theoretical results are compared X-ray experimental data for this. Structural parameters such as bond lengths and angles, frequencies and intensities regarding Raman and IR spectra of the compound have been computed by density functional theory and Hartree-Fock methods with 6-311G++(d,p) and 6-31G(d) basis sets. They have been observed that the computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of frontier molecular orbitals (highest occupied and lowest unoccupied) have been presented and interpreted. (C) 2015 Elsevier B.V. All rights reserved.
Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine
(Pergamon-Elsevier Science Ltd, 2019) Al-Wahaibi, Lamya H.; Sert, Yusuf; Ucun, Fatih; Al-Shaalan, Nora H.; Alsfouk, Aisha; El-Emam, Ali A.; Karakaya, Mustafa
This research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to assess the stable interaction energy and intermolecular hydrogen bond geometry for its dimeric structure. The monomer and dimer optimizations of the molecule have been calculated by the DFT method using various functionals such as B3LYP, B3PW91, mPW1PW91 and M06-2X. Although the minimum energy optimization was calculated at the B3LYP functional, the BSSE-corrected and uncorrected interaction energies of the dimer structure were more effectively obtained with the M062X functional. This assured us a test of the efficiency of M06-Class functional calculations on intermolecular interactions of strongly bound systems. Additionally, the molecular docking study was done between our molecule (ligand) and the previously studied and known as cortisone reductase 11 beta-Hydroxysteroid dehydrogenase type 1 (receptor, 11-beta-HSD1: PDB-2ILT).
Theoretical Study of Vibrational Frequencies and Chemical Shifts of Choline Halides (F, Cl, Br)
(SDU Journal of Science (E-Journal), 2010) Karakaya, Mustafa; Ucun, Fatih; Tokatlı, Ahmet; Bahçeli, Semiha
The vibrational frequencies and 1H and 13C chemical shifts of choline halides have been calculated using density functional theory (B3LYP) method with 6-311++G(d, p) and 6-31 G(d, p) basis set level in Gaussian 03 and Parallel Quantum Solutions (PQS) ab initio packages programs, respectively. The calculated optimized geometric parameters, vibrational frequencies and chemical shifts were seen to be a very good agreement with the experimental data. The electronegativity influence of the halogen substitutions on the vibrational frequencies and chemical shifts have also been investigated. It was observed that the chemical shifts for H nucleus, especially the most near nucleus to the halogen atom decrease while it increases for C nucleus. The roughly linear variation of the chemical shift with the electronegativity of the halogen, whatever the shielding for C nucleus or deshielding for H nucleus is, has been commented that the local electron density near the halogen atom is affected.

Yazar "Karakaya, Mustafa" seçeneğine göre listele

Sayfa Başına Sonuç

Sıralama seçenekleri