Showing papers by "Ahi Evran University published in 2010"

FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid

Abstract: The experimental and theoretical study on the structures and vibrations of 5-fluoro-salicylic acid and 5-chloro-salicylic acid (5-FSA and 5-ClSA, C7H5FO3 and C7H5ClO3) is presented. The Fourier transform infrared spectra (4000–400 cm−1) and the Fourier transform Raman spectra (4000–50 cm−1) of the title molecules in the solid phase were recorded. The molecular structures, vibrational wavenumbers, infrared intensities, Raman intensities and Raman scattering activities were calculated for a pair of molecules linked by the intermolecular OH···O hydrogen bond. The geometrical parameters and energies of 5-FSA and 5ClSA were obtained for all eight conformers/isomers from density functional theory (DFT) (B3LYP) with 6-311++G(d,p) basis set calculations. The computational results identified the most stable conformer of 5-FSA and 5-ClSA as the C1 form. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The spectroscopic and theoretical results were compared with the corresponding properties for 5-FSA and 5-ClSA monomers and dimer of C1 conformer. The optimized bond lengths, bond angles and calculated wavenumbers showed the best agreement with the experimental results. Copyright © 2010 John Wiley & Sons, Ltd.

Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide

Abstract: The Fourier-transform infrared spectrum of 3-hydroxy-2-naphthoic acid hydrazide (3H2NAH) was recorded in the region 4000–400 cm−1. The Fourier-transform Raman spectrum of 3H2NAH was also recorded in the region 3500–10 cm−1. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 3H2NAH were carried out by density functional theory (DFT/B3LYP) method with 6-31G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The values of the electric dipole moment (µ) and the first-order hyperpolarizability (β) of the investigated molecule were computed using ab initio quantum mechanical calculations. The UV spectrum was measured in ethanol solution. The calculation results also show that the 3H2NAH molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of 3H2NAH is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have also been constructed. Copyright © 2009 John Wiley & Sons, Ltd.

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2- and 6-bromonicotinic acid

Abstract: In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C6H4BrNO2) have been recorded in the region 4000–400 and 3500–50 cm−1. The optimum molecular geometry, normal mode wavenumbers, infrared intensities and Raman scattering activities, corresponding vibrational assignments and intermolecular hydrogen bonds were investigated with the help of B3LYP density functional theory (DFT) method using 6-311++G(d,p) basis set. Reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. From the calculations, the molecules are predicted to exist predominantly as the C1 conformer. Copyright © 2009 John Wiley & Sons, Ltd.

Boundedness of maximal, potential type, and singular integral operators in the generalized variable exponent Morrey type spaces

Abstract: We consider generalized Morrey type spaces $ {\mathcal{M}^{p\left( \cdot \right),\theta \left( \cdot \right),\omega \left( \cdot \right)}}\left( \Omega \right) $ with variable exponents p(x), θ(r) and a general function ω(x, r) defining a Morrey type norm. In the case of bounded sets $ \Omega \subset {\mathbb{R}^n} $ , we prove the boundedness of the Hardy–Littlewood maximal operator and Calderon–Zygmund singular integral operators with standard kernel. We prove a Sobolev–Adams type embedding theorem $ {\mathcal{M}^{p\left( \cdot \right),{\theta_1}\left( \cdot \right),{\omega_1}\left( \cdot \right)}}\left( \Omega \right) \to {\mathcal{M}^{q\left( \cdot \right),{\theta_2}\left( \cdot \right),{\omega_2}\left( \cdot \right)}}\left( \Omega \right) $ for the potential type operator I α(·) of variable order. In all the cases, we do not impose any monotonicity type conditions on ω(x, r) with respect to r. Bibliography: 40 titles.

Electron–Electron Interactions in Sb-Doped SnO2 Thin Films

Abstract: Electrical conductivity and Hall-effect measurements on undoped and Sb-doped SnO2 thin films prepared by the sol–gel technique were carried out as a function of temperature (55 K to 300 K) Structural characterizations of the films were performed by atomic force microscopy (AFM) and x-ray diffraction (XRD) A doping-induced metal–insulator transition (MIT) was observed On the metallic side of the transition, the experimental data were interpreted in terms of electron–electron interactions (EEI) The existence of EEI was confirmed by excellent agreement between theoretical and experimental data The experimental data on the insulator side of the transition were analyzed in terms of variable-range hopping (VRH) conduction A complete set of parameters describing the properties of the localized electrons, including hopping energy, hopping distance, and the value of the density of states at the Fermi level, was determined

Relationships between Balance and Functional Performance in Football Players

Abstract: Relationships between Balance and Functional Performance in Football Players The aim of the present study was to examine the relationships between balance performance as measured by the Balance Error Scoring System and functional performance in football players. Twenty-two football players from University League Final Group in Turkey (age 23.05 ± 1.65 years, height 176.58 ± 6.99 cm, weight 68.80 ± 7.00 kg) volunteered to participate in the study. Postural performance was measured by the Balance Error Scoring System (BESS). For functional performance, standing broad jump, triple-hop, vertical jump, four-line sprint and three-corner run test were used. There was not a statistically significant relationship among the all BESS scores and triplehop in non-dominant leg, power, four-line sprint, and three-corner run performances (p<0.05). Triple-hop in dominant leg performance correlated with foam surface, tandem leg and total BESS score (r = 0.755, p < 0.01; r = 0.664, p < 0.05; r = 0.713, p< 0.01, respectively). Standing broad jump performance correlated with foam surface, tandem leg and total BESS score (r = 0.737, p < 0.01; r = 0.692, p < 0.05; r = 0.617, p< 0.05, respectively). There was a statistically significant relationship among the single leg BESS score and vertical jumping performance (r = -0.596, p<0.05). In conclusion, the activities requiring explosive power may reflect the ability of managing a balanced posture but the activities in which time period is longer may not.

FT-Raman, FT-IR spectral and DFT studies on 6, 8-dichloroflavone and 6, 8-dibromoflavone

Abstract: In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded together between 4000 and 400 cm−1 and 3500–5 cm−1 regions, respectively. The molecular geometry and vibrational wavenumbers of 6,8-dcf and 6,8-dbf in their ground state have been calculated by using DFT/B3LYP functional, with 6-31 + + G(d,p) basis set used in calculations. All calculations were performed with Gaussian03 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities are also reported. Copyright © 2009 John Wiley & Sons, Ltd.

Why do Anatolian ground squirrels exhibit a Bergmannian size pattern? A phylogenetic comparative analysis of geographic variation in body size

Abstract: A phylogenetic comparative analysis of geographic variation in body size of an obligately hibernating marmotine species (Anatolian ground squirrels, Spermophilus xanthoprymnus) is presented in relation to environmental variables that pertain to four principal hypotheses (heat conservation, heat dissipation, primary productivity, and seasonality hypotheses). Adult Anatolian ground squirrels (78 males and 90 females) were collected from ten geographic localities in Anatolia for use in morphometric analyses. First, the study tested whether significant variation in body size occurs over the geographic range of S. xanthoprymnus. Then, to understand the possible cause(s) of the observed pattern of geographic variation in body size of Anatolian ground squirrels, four hypotheses were tested, separately and simultaneously, using a phylogenetic comparative method. Overall, food availability (primary productivity hypothesis) and, especially in males, over-winter fasting endurance (seasonality hypothesis) are likely the primary underlying mechanisms generating the observed pattern of increasing body size towards colder, more seasonal environments, with higher summer precipitation and productivity (or a Bergmannian size pattern).

Use of complementary and alternative medicine by patients with arthritis.

Abstract: Aims and objectives. The aims of this study were to determine the prevalence of complementary and alternative medicine use in patients with arthritis, the types of complementary and alternative medicine used, pertinent socio-demographic factors associated with complementary and alternative medicine use and its perceived efficacy. Background. Arthritis is a major health issue, and the use of complementary and alternative medicine among patients with arthritis is common. Design. This is a descriptive cross-sectional study. Methods. Data were obtained from 250 patients with arthritis at the physiotherapy and immunology clinics Ataturk University Hospital in eastern Turkey between May–July 2005 using a questionnaire developed specifically for this study. The instrument included questions on socio-demographic information, disease specifics and complementary and alternative medicine usage. Results. Seventy-six per cent of participants reported use of at least one form of complementary and alternative medicine in the previous year. Complementary and alternative medicine users and non-users were not significantly different in most socio-demographic characteristics including age, gender, marital status and education level with the exception of economic status. We categorised treatment into six complementary and alternative medicine categories: 62·6% of patients used thermal therapies; 41·5% used oral herbal therapies; 40·5% used hot therapies; 32·6% used externally applied (skin) therapies; 28·4% used massage and 12·6% used cold therapies. All forms of complementary and alternative medicine except thermal and oral herbal therapies were perceived as very effective by more than half of study participants. Conclusions. Complementary and alternative medicine therapy is widely used by patients with arthritis and has perceived beneficial effects. Relevance to clinical practice. It is important for nurses and other health care professionals to be knowledgeable about the use of complementary and alternative medicine therapies when providing care to patients with arthritis because of possible interactions with other treatments, delays in seeking care and the potential for poor quality products. It is also essential for health professionals to discuss treatment options with patients and to monitor treatment efficacy.

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Abstract: In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic was made by using density functional harmonic calculations. There are three conformers for this molecule. The computational results diagnose the most stable conformer of 3,5-dcpba as the ct form. The geometrical parameters and energies have been obtained for all three conformers from DFT (B3LYP) with 6-311+ + G(d,p) basis set calculations. The vibrations of stable and unstable conformers of 3,5-dcpba are researched by using quantum chemical calculations. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with the scaled quantum mechanics (SQM) method. The stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using the natural bond orbital (NBO) analysis. The results show that the charge in electron density (ED) in the π* and σ* antibonding orbitals and E2 energies confirms the occurrence of intermolecular charge transfer (ICT) within the molecule. Finally, the calculation results were applied to simulated infrared and Raman spectra of the title compound, which show agreement with the observed spectra. Copyright © 2010 John Wiley & Sons, Ltd.

Separation and Preconcentration of Cobalt Using a New Schiff Base Derivative on Amberlite XAD‐7

Abstract: In this study, a new solid-phase extraction procedure has been developed for preconcentration and determination of Co ions in different water samples by flame atomic absorption spectrometry (FAAS). Cobalt was preconcentrated as N,N'-bis(pyridine-2-yl-methyl)benzene-1,4-diamine (Co-BPMBDA) from sample solutions using a column containing Amberlite XAD-7 and was determined. In order to achieve the best performance for the method, effects of several parameters such as pH, concentrations of ligand, sample flow rate, eluent, and matrix ions on the method efficiency were investigated. Under optimum conditions, the preconcentration factor was found to be 200 for 1000 mL waters samples. Detection limit based on the 3S b criterion was calculated as 0.24 μg/L for 100 mL of sample solution and relative standard deviation was found to be 1.8%. The method was applied to determine the trace amounts of cobalt in water samples.

Voltammetric Behavior of Telmisartan and Cathodic Adsorptive Stripping Voltammetric Method for Its Assay in Pharmaceutical Dosage Forms and Biological Fluids

Abstract: Electrochemical behavior of Telmisartan and optimum conditions for its assay were investigated by using cyclic voltammetry and square-wave voltammetry. All studies were based on the quasi-reversible and adsorption-controlled electrochemical reduction signal of TS at about −1.50 V versus Ag/AgCl at pH 10.0 in Britton-Robinson buffer. The peak current was found to change linearly with concentration from 1.69 nM (0.87 µg/L) to 27.5 nM (14.15 µg/L). The limit of detection and the limit of quantification were found to be 1.05 nM (0.54 µg/L) and 3.49 nM (1.79 µg/L), respectively. The method was successfully applied to different samples with good recoveries at about 100 %.

Description of the rusts from Kemaliye (Erzincan, Turkey)

Abstract: Twenty-two rust diseases caused by Melampsora euphorbiae, M. lini var. lini, Phragmidium mucronatum var. mucronatum, Ph. sanguisorbae, Gymnosporangium cornutum, G. confusum, G. tremelloides, Puccinia acarnae, P. annularis, P. eryngii, P. heterophyllae, P. hieracii, P. jasmini, P. menthae, P. nigrescens, P. pulverulenta, P. punctata, Uromyces dianthi, U. pisi-sativi, U. polygoni-avicularis, U. striatus and Pileolaria terebinthi were identified from Kemaliye (Erzincan) in Turkey. Puccinia heterophyllae is reported for the first time from Turkey.

The substrate temperature dependent electrical properties of titanium dioxide thin films

Abstract: Titanium dioxide thin films were obtained by a dc sputtering technique onto heated glass substrates. The relationship between the substrate temperature and the electrical properties of the films was investigated. Electrical resistivity measurements showed that three types of conduction channels contribute to conduction mechanism in the temperature range of 13–320 K. The temperature dependence of electrical resistivity between 150 and 320 K indicated that electrical conduction in the films was controlled by potential barriers caused by depletion of carriers at grain boundaries. The conduction mechanism of the films was shifted from grain boundary scattering dominated band conduction to the nearest neighbor hopping conduction at temperatures between 55 and 150 K. Below 55 K, the temperature dependence of electrical resistivity shows variable range hopping conduction. The correlation between the substrate temperature and resistivity behavior is discussed by analyzing the physical plausibility of the hopping parameters and material properties derived by applying different conduction models. With these analyses, various electrical parameters of the present samples such as barrier height, donor concentration, density of states at the Fermi level, acceptor concentration and compensation ratio were determined. Their values as a function of substrate temperature were compared.

Pressure-induced phase transformation of BaS: An ab initio constant pressure study

Abstract: We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the transformation mechanism of this simple phase transformation and compare it with the previously proposed mechanisms.

Spermophilus xanthoprymnus (Rodentia: Sciuridae)

Abstract: Spermophilus xanthoprymnus (Bennett, 1835), the Asia Minor ground squirrel, is a group-living, diurnal, obligately hibernating marmotine squirrel. It inhabits the steppes and alpine meadows throughout central lowland and eastern highland Anatolia and adjacent Armenia and northwestern Iran. Its preferred elevation appears to range from about 800 to 2,900 m. The species displays sexual dimorphism in size, with adult males being considerably larger than adult females and exhibits geographic variation in body size. It is presently listed as “Near Threatened” on the 2009 International Union for Conservation of Nature and Natural Resources Red List of Threatened Species because of large-scale agricultural activities that result in habitat destruction and fragmentation.