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    Adsorption of nitroaniline positional isomers on humic acid-incorporated monolithic cryogel discs: Application of ligand-exchange concept
    (Elsevier Sci Ltd, 2017) Senlik, Kadir; Gezici, Orhan; Guven, Idris; Pekacar, Ali Ihsan
    Adsorptive removal of some nitroaniline positional isomers was studied by using a humic acid-cryogel based monolithic adsorbent (MLHA). Monolithic material was characterized by FTIR and SEM techniques. The adsorbent was turned into a ligand exchanger form (i.e. Cu-MLHA) by Cu(II) loading. The amount of Cu( II) bound to the monolithic discs was determined by AAS analyses. The effect of contact time and initial nitroaniline concentration on adsorption was studied, and the fit of some isotherm models was analyzed. Maximum observable adsorption capacities recorded on Cu- MLHA were found to be around 150-180mg/g, and the capacities decreased in the order 3-nitroaniline > 4-nitroaniline > 2-nitroaniline.
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    Crystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole: A combined experimental and theoretical studies
    (ELSEVIER SCIENCE BV, 2016) Alasalvar, Can; Demircan, Aydin; Kosar, Basak; Pekacar, Ali Ihsan; Buyukgungor, Orhan
    The crystal structure and spectroscopic properties of (3aR,65,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole were determined by X-ray diffraction, IR and (CNMR)-C-13 and H-1 NMR spectroscopytechniques. We investigate molecular and crystal structure of the new sulfonamide, which was derived from an environmental friendly cyclization reaction in water. This work allow to the development of a stereo-selective tandem allylamine isomerization/Diels Alder cyclo-addition sequence led to rapid assembly of complex nitrogen containing heterocycles. The molecular geometry from X-ray determination, vibrational frequencies and NMR shifts values of the title compound in the ground state have been calculated by using CAM-B3LYP and B3LYP methods with 6-311++G(d,p) basis sets. The calculated results show that the optimized geometry can well regenerate the crystal structure and theoretical vibrational frequencies and chemical shift data are in good agreement with experimental data. Besides, it is examined nonlinear optic properties, molecular electrostatic potential map and HOMO-LUMO orbitals of the molecule. (C) 2016 Elsevier B.V. All rights reserved.