Yazar "Kurt M." seçeneğine göre listele

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    Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
    (2013) Cinar M.; Yildiz N.; Karabacak M.; Kurt M.
    The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground state geometrical structure and vibrational wavenumbers were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman spectrometry in the range of 4000-400 cm -1 and 4000-10 cm -1 ; respectively. The fundamental assignments were done on the basis of the recorded spectra and total energy distribution (TED) of the vibrational modes. The 1 H and 13 C NMR spectra were recorded in deuterated DMSO solution, and gauge-invariant atomic orbitals (GIAOs) method was used to predict the isotropic chemical shifts. The UV-Vis absorption spectra of the compound were observed in the range of 200-800 nm in ethanol, methanol and water solvents. To investigate the nonlinear optical properties, the polarizability, anisotropy of polarizability and molecular first hyperpolarizability were computed. A detailed description of spectroscopic behaviors of compound was given based on the comparison of experimental measurements and theoretical computations. © 2012 Elsevier B.V. All rights reserved.
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    The effect of fly ash to self-compactability of pumice aggregate lightweight concrete
    (Springer India, 2015) Kurt M.; Aydin A.C.; Gül M.S.; Gül R.; Kotan T.
    This paper presents the results of an experimental study on the effects of fly ash, different water/(cement + mineral additive) ratios and pumice aggregates to some physical and mechanical properties of self-compacting lightweight aggregate concrete. In this study, pumice had been used as lightweight aggregates. Several properties of self-compacting pumice aggregate lightweight concretes like the unit weight, flow diameter, T50 time, flow diameter after an hour, V-funnel time, and L-box tests, 7, 28, 90 and 180-day compressive strength, 28-day splitting tensile strength, dry unit weight, water absorption, thermal conductivity and ultrasonic pulse velocity tests were investigated. For this purpose, 18 series of concrete samples were prepared in two groups. Pumice aggregate was used as a replacement of natural aggregate, at the levels of 0, 20, 40, 60, 80, and 100% by volume. Furthermore, a second series of 100% pumice aggregate was used for the production of self-compacting lightweight aggregate concrete with constant w/(c + m) ratios as 0.35, 0.40, and 0.45 by weight. The flow diameters, T50 times, paste volumes, 28-day compressive strengths, dry unit weights and thermal conductivities of self-compacting lightweight aggregate concrete were obtained in the range of 600–800 mm, 2–8 s, 471–572 lt/m 3, 9.2–53.26 MPa, 839–2156 kg/m 3 and 0.321–1.508 W/mk, respectively, which satisfies not only the strength requirement of semi-structural lightweight concrete but also the flowing ability requirements and thermal conductivity requirements of self-compacting lightweight aggregate concrete. © 2015, Indian Academy of Sciences.
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    Experimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
    (Elsevier B.V., 2013) Karabacak M.; Cinar M.; Kurt M.; Chinna Babu P.; Sundaraganesan N.
    The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTiR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and iR intensities of 1PCA were calculated by DFT method with 6-311G(d, p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated 13C and 1H NMR chemical shifts using gauge including atomic orbitals (GiAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites 1PCA molecule. © 2013 Elsevier B.V. All rights reserved.
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    The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
    (Elsevier B.V., 2013) Cinar Z.; Karabacak M.; Cinar M.; Kurt M.; Chinna Babu P.; Sundaraganesan N.
    (Graph Presented) The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational insights. The optimized molecular structure, atomic charges, vibrational frequencies and ultraviolet spectral interpretation of ACMP have been studied by performing DFT/B3LYP/6-311++G(df,pd) level of theory. The FT-IR, FT-Raman spectra were recorded in the region 4000-400 cm -1 and 4000-50 cm-1 respectively. The UV absorption spectrum of the compound that dissolved in ethanol and water solution were recorded in the range of 200-400 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Based on the UV spectrum and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. The 1H, 13C and DEPT 135 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using with the Gauge Including Atomic Orbital (GIAO) method and compared with experimental results. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. © 2013 Elsevier B.V. All rights reserved.
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    The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
    (Elsevier, 2014) Karabacak M.; Cinar M.; Kurt M.; Poiyamozhi A.; Sundaraganesan N.
    The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule. © 2013 Elsevier B.V. All rights reserved.