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    Benzotriazole functionalized N-heterocyclic carbene-silver(I) complexes: Synthesis, cytotoxicity, antimicrobial, DNA binding, and molecular docking studies
    (Pergamon-Elsevier Science Ltd, 2018) Onar, Gulnihan; Karatas, Mert Olgun; Balcioglu, Sevgi; Tok, Tugba Taskin; Gurses, Canbolat; Kilic-Cikla, Isin; Ozdemir, Namik
    In this study, six [Ag(NHC)(2)](+)[AgCl2](-) type silver complexes were synthesized by the reaction of corresponding carbene precursor and Ag2O. One [Ag(NHC)(2)]+NO3- type complex was synthesized by the anion exchange reaction of corresponding silver-NHC and NaNO3. The synthesized complexes were characterized by H-1 NMR, C-13 NMR and IR spectroscopic methods, and elemental analysis. X-ray crystal structure of 5a was also reported. Cytotoxicities of all compounds were evaluated against human breast (MCF-7) and colorectal (Caco-2) cancer cell lines and non-cancer mouse fibroblast (L-929) cell lines. All complexes performed stronger activity against both cancer cell lines than standard compound cisplatin while complex 3b performed nearly equal cytotoxicity to cisplatin against non-cancer L-929. Antimicrobial effects of all compounds were evaluated against Escherichia coli, Bacillus subtilis and Candida albicans and good activities were observed. The docking results indicated that complex 3b might be classified as druggable molecule in drug design. DNA binding study also demonstrates that 3b complex has an interaction ability to DNA. Combination of experimental and molecular docking results revealed that reported complexes are promising structures and deserve further research as anticancer drugs. (C) 2018 Elsevier Ltd. All rights reserved.
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    Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies
    (Maik Nauka/Interperiodica/Springer, 2021) Kilic-Cikla, Isin; Sahin, Neslihan; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
    Pyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain two halides, an unstable pyridine derivative and a bulky N-heterocyclic carbene (NHC) ligand. In this study, a new palladium-PEPPSI complex, dichloro[1-allyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazole-2-ylidene]pyridine palladium(II), was synthesized and fully characterized by elemental analysis, X-ray crystallography, FT-IR, H-1, and C-13 NMR spectroscopy techniques. In addition, the molecular geometries, vibrational frequencies, and H-1 and C-13 NMR chemical shift values of the complex in the ground state have been calculated using the density functional theory (DFT) method with B3LLP/SDD. The frontier molecular orbitals analyses have been performed to explain the energetics and chemical reactivity of palladium-PEPPSI complex. Stability of the complex resulting from hyperconjugative interactions has been analyzed with natural bond orbital (NBO) analysis. The non-linear optical (NLO) properties have also been described calculating the polarizability and first order hyperpolarizability of the compound.
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    Synthesis, spectral, X-ray diffraction and DFT studies on 1-(2-methyl-2-propenyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride hydrate
    (Taylor & Francis Ltd, 2018) Sahin, Neslihan; Kilic-Cikla, Isin; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
    A new benzimidazole based N-heterocyclic carbene (NHC) salt (1) was synthesized by the reaction of benzimidazole precursor with alkyl halide. The structure of 1 was determined by elemental analysis, FT-IR, H-1 NMR and C-13 NMR spectroscopy tecniques and X-ray crystallography. The compound crystallized in the triclinic space group P-1 with two molecules in the unit cell. The optimization of 1 was firstly performed at B3LYP/6-311G++(d,p) level, then the theoretical spectral studies performed and compared with the experimental values. Besides the frontier molecular orbital energies and chemical reactivity analysis of 1, together with the electrostatic potential and molecular electrostatic potential analyses were performed at the same level of theory.