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    Öğe
    Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid
    (Elsevier, 2022) Sharif, Shahzad; Saeed, Maham; Dege, Necmi; Bano, Rehana; Ahmad, Saeed; Gilani, Mazhar Amjad; Sahin, Onur
    A new ytterbium(III) complex, (DMAH(2))(3)[Yb(Pydc)(3)].4H(2)O (1) {Pydc = Pyridine-2,6-dicarboxylate anion, DMAH(2) = Dimethylammonium} has been prepared under mild solvothermal conditions and character-ized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The DMAH2 molecules in 1 , generated in situ from hydrolysis of N,N-dimethylformamide are responsible to assemble 2D coordination polymer through N-H center dot center dot center dot O and O-H center dot center dot center dot O h ydrogen bonding. Magnetic suscepti-bility measurements indicate that the complex ( 1 ) obeys the Curie Weiss law and the overall magnetic behavior is typical for the presence of weak antiferromagnetic exchange coupling interactions. Theoretical data for geometrical parameters of complex 1 agree well with the experimental data. Large HOMO-LUMO energy gap of 4.33 eV has provided kinetic stability to the complex 1 . NBO analysis reflects that in-tramolecular charge transfer occurred between ligand and metal orbitals with the highest stabilization energy of 1024.04 kcal/mol. The negative electrostatic potential at the nitrogen and dianionic pyridine-2,6-dicarboxylate regions confirms that these are dynamic locations for Yb(III) binding. (c) 2022 Elsevier B.V. All rights reserved.
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    Öğe
    Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies
    (Taylor & Francis Ltd, 2022) Riasat, Madiha; Sharif, Shahzad; Khurshid, Shazia; Farid, Sidra; Bano, Rehana; Gilani, Mazhar Amjad; Sahin, Onur
    Zinc(II) 2 D polymer, [Zn(3,5-Pydc)(0.5)center dot H2O](n) (1) {3,5-Pydc = pyridine-3,5-dicarboxylate anion}, has been prepared under sonication conditions. The natural bond orbital (NBO) analysis revealed that charge transfer transitions in the vicinity of Zn(II) is accompanied with the highest stabilization energy of 140.13 kcal/mol. Furthermore, molecular electrostatic potential (MEP) analysis has been carried out to identify the reactive sites over the surface of the complex. 1 was characterized by elemental analysis, FTIR spectroscopy, thermal analysis and single crystal X-ray diffraction. The metal-based luminescence properties revealed that 1 can be used as selective chemosensor against 4-nitroaniline. Complex 1 showed excellent quenching efficiency of 98.9% with K-SV value of 3.7 x 10(5) M-1. Density functional theory simulations complement to the specific luminescence quenching of 1 against 4-nitroaniline.