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    4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies
    (Taylor & Francis Ltd, 2018) Ersanli, Cem Cuneyt; Kantar, Gunay Kaya; Demircioglu, Zeynep; Sasmaz, Selami
    This work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). The MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. The structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. The energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. In addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.
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    a-Glucosidase inhibition properties of novel azaphthalocyanines containing vanillin
    (Natl Inst Science Communication & Policy Research-Niscpr, 2023) Kantar, Guenay Kaya; Balta, Nimet; Sahin, Onur; Sasmaz, Selami
    Vanillin substituted novel zinc(II) azaphthalocyanines (ZnAzaPcs) have been synthesized and investigated for their & alpha;-glucosidase inhibition properties. The new compounds (1, 2, 1a and 2a) have been characterised using a combination of FT-IR, 1H and 13C NMR, UV-Vis, MS and elemental analysis. The crystal structures of starting pyrazine compounds 1 and 2 have also been determined by the single crystal diffraction technique. All newly synthesized compounds have been evaluated for their in vitro inhibitory activity against a-glucosidase and all of them have more inhibitory effect when compared to acarbose as reference compound. Especially, compound 2 shows the most significant a-glucosidase inhibition. IC50 values of compound 2 and acarbose, which is known as & alpha;-glucosidase inhibitor used as anti-diabetic drug, have been found to be 6.01 & PLUSMN;0.16 and 9.52 & PLUSMN;0.23 & mu;g/mL, respectively.
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    Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate
    (Elsevier, 2017) Ersanli, Cem Cuneyt; Kantar, Gunay Kaya; Sasmaz, Selami
    In this paper, we report first, a new synthesis of bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate, namely, C22H22O6, (I). Then, we present detailed FTIR, H-1 NMR,C-13 NMR spectroscopies and single-crystal X-ray diffraction techniques, Hartree-Fock (HF) and Density Functional Theory (DFT) molecular orbital calculation study of the title compound. Compound (I) crystallizes in the monoclinic space group P2(1)/c, with Z = 2 in cells with a = 6.3440(5)angstrom, b = 10.1098(9)angstrom, c = 16.1899(15)angstrom, V = 1035.65(16)angstrom(3) and displays weak C-H center dot center dot center dot O intermolecular interaction which contributes to crystal packing. The molecular geometry was also calculated using the Gaussian03W software, and structure was optimized using the HF and DFT/B3LYP methods with the 6-31G(d,p) basis set at the ground state. The harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts of I were calculated using the same method with the 6-31G(d,p) basis set. The calculated results show that the predicted geometry can well reproduce structural parameters. The energetic behaviors of the title compound in solvent media were examined using the DFT/B3LYP method with the 6-31G(d,p) basis set applying the Polarizable Continuum Model (PCM). Besides, the frontier molecular orbitals (FMOs), Mulliken population method, natural population analysis (NPA), molecular electrostatic potential (MEP) map of the title compound were investigated by theoretical calculations. Based on vibrational analyses, the thermodynamic properties of I at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained. (C) 2017 Elsevier B.V. All rights reserved.
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    Microwave-Assisted Synthesis, Characterization and Aggregation Properties of Novel Metallophthalocyanines containing 2-aminothiophenol moieties
    (Chem Soc Pakistan, 2018) Kantar, Cihan; Sahin, Onur; Sasmaz, Selami
    The microwave-assisted synthesis and characterization of novel peripherally 2-aminothiophenol substituted metallophthalocyanines (M: Ni(II), Zn(II)) have been reported for the first time in this study. All the new compounds were characterized by a combination of FT-IR, H-1-NMR, C-13-NMR, and UV/vis spectroscopy techniques. The crystal structure of compound (1) was also determined by the single crystal diffraction technique. Aggregation properties of metallophthalocyanines were investigated at different concentrations in DMSO.
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    Microwave-assisted synthesis, characterization and spectral properties of non-peripherally tetra-substituted phthalocyanines containing eugenol moieties
    (Elsevier Science Bv, 2015) Kantar, Cihan; Sahin, Zarife Sibel; Buyukgungor, Orhan; Sasmaz, Selami
    The microwave-assisted synthesis and characterization of novel non-peripherally eugenol substituted metallophthalocyanines (M: Co(II), Ni(II), Cu(II), Zn(II)) have been reported for the first time in this study. All the new compounds were characterized by a combination of FT-IR, H-1 NMR, C-13 NMR, and UV/vis spectroscopy techniques. The crystal structure of compound (1) was also determined by the single crystal diffraction technique. Newly synthesized eugenol substituted phthalocyanines have more redshift Q bands (about 17-18 nm) than previously reported eugenol substituted phthalocyanines. Zinc(II)phthalocyanine (1d) has an extra absorption band at 746 nm that calling X band at UV/vis spectrum. (C) 2015 Elsevier B.V. All rights reserved.
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    Phthalocyanine and azaphthalocyanines containing eugenol: synthesis, DNA interaction and comparison of lipase inhibition properties
    (Indian Acad Sciences, 2017) Kantar, Gunay Kaya; Faiz, Ozlem; Sahin, Onur; Sasmaz, Selami
    Novel eugenol-substituted zinc(II) azaphthalocyanines (ZnAzaPcs) were synthesised and their lipase inhibition and DNA binding properties compared with phthalocyanines (Pcs) containing eugenol. This is the first study on lipase inhibition and DNA binding of Pcs and AzaPcs containing a pharmacophore group, such as eugenol. The novel ZnAzaPcs were characterised using a combination of FT-IR, (HNMR)-H-1, (CNMR)-C-13, UV-Vis, MS and elemental analysis. The crystal structures of two pyrazine compounds were also determined by the single crystal diffraction technique. This study showed that two phthalocyanines compounds (3a and 4a) could be potential lipase inhibitor agents due to greater hydrophobicity than other azaphtalocyanines. Compound 4a displayed lowest IC50 value. Non-intercalative binding to DNA was identified only for compound 2a.
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    Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile
    (Elsevier, 2019) Demircioglu, Zeynep; Ersanli, Cem Cuneyt; Kantar, Gunay Kaya; Sasmaz, Selami
    The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. The results from natural bond orbital analysis were analyzed interms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis. The dipole moment (mu) and polarizability (alpha), and first order hyperpolarizability (beta) of the molecule was reported and the results of these were given information about the material capability to generate non-linear effects (NLO). The interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2018 Published by Elsevier B.V.
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    Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate
    (Elsevier, 2015) Sahin, Zarife Sibel; Kantar, Gunay Kaya; Sasmaz, Selami; Buyukgungor, Orhan
    The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C16H14O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) and thermodynamic properties have also been studied. The energetic behavior of title compound has been examined in solvent media using polarizable continuum model (PCM). (c) 2015 Elsevier B.V. All rights reserved,
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    Synthesis, spectroscopic and structural studies of 4-Amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole and 4-Amino-3-cyclopropyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-yl-acetic acid ethyl ester
    (Elsevier Science Bv, 2014) Sahin, Onur; Kantar, Cihan; Sasmaz, Selami; Gumrukcuoglu, Nurhan; Buyukgungor, Orhan
    The title compounds of 4-Amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole (I, C10H11ClN4) and 4-Amino-3-cyclopropyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl-acetic acid ethyl ester (II, C9H14N4O3), have been determined using X-ray diffraction techniques and characterized by IR, H-1 NMR and C-13 NMR. X-ray study shows that the title compounds both have strong intermolecular N-H center dot center dot center dot N hydrogen bonds. The molecules of! are linked into a two-dimensional framework structure by N-H center dot center dot center dot N and C-H center dot center dot center dot N hydrogen bonds which produce R-2(2)(8)R-4(4)(14)R-4(4)(15) chain of rings, while in II, the combination of N-H center dot center dot center dot N, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds along [100] generates a chain of edge-fused R-2(2)(10)R-2(2)(16)R-4(2)(14)R-4(4)(14) rings. (C) 2014 Elsevier B.V. All rights reserved.
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    Theoretical and experimental investigations on molecular structure of bis(2-methoxy-4-allylphenyl)oxalate
    (Elsevier, 2016) Sahin, Zarife Sibel; Kantar, Gunay Kaya; Sasmaz, Selami; Buyukgungor, Orhan
    The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new bis(2-methoxy-4-allylphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, bis(2-methoxy-4-allylphenyl) oxalate (I), (C22H22O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies have been calculated by B3LYP/6-311G(d,p) method using density functional theory (DFT). H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule have been investigated by the Gauge-Invariant Atomic Orbital (GIAO) method. The calculated results show that the predicted geometry can well reproduce structural parameters. To estimate chemical reactive sites of the molecule, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) have been calculated for the optimized geometry of the molecule. To investigate the NW properties of the molecule, the electric dipole, the polarizability and the first hyperpolarizability have been calculated. In addition, thermodynamic properties have also been studied. (C) 2015 Elsevier B.V. All rights reserved.