Yazar "Sekkoum, Khaled" seçeneğine göre listele

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    Integrated experimental-computational elucidation of a new Ag(I)-NHC complex: Synthesis, spectroscopic profiling, DFT/TD-DFT calculations, and QTAIM topological analysis
    (Elsevier, 2026) Balazghem, Nour-Elhouda; Ulu, Oznur Dogan; Serin, Sumeyya; Sekkoum, Khaled; Yildirim, Ilkay; Ozdemir, Namik; Ozdemir, Ismail
    In this study, the electronic structures, bonding properties, and reactivity profiles of the benzimidazolium salt (1) and its Ag(I) complex (2) were investigated using DFT-based analyses. The structures of the compounds were elucidated by using spectroscopic methods including FT-IR, NMR, and LC-MS. Furthermore, the structure of the Ag(I)-NHC complex was determined by single-crystal X-ray diffraction. The results reveal that, compared to complex 2, 1 possesses a smaller energy gap, enhanced electronic delocalization, and more accessible donoracceptor regions, indicating higher chemical softness and reactivity. In contrast, Ag(I) coordination induces a more stabilized and localized electronic distribution, reduces polarity, and increases structural rigidity. NBO second-order perturbation analysis further demonstrates that while precursor 1 exhibits strong pi ->pi* and lonepair-driven delocalization pathways, complex 2 displays additional ligand-metal donor-acceptor interactions with moderate stabilization energies, confirming the electron-accepting role of the metal center.
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    NHC based Pd-PEPPSI complexes: synthesis, computational studies and application for Suzuki and direct arylation reactions
    (Springer/Plenum Publishers, 2026) Belazghem, Nour-Elhouda; Ulu, Oznur Dogan; Serin, Sumeyya; Yildirim, Ilkay; Sekkoum, Khaled; Ozdemir, Namik; Ozdemir, Ismail
    A series of novel air- and moisture-resistant NHC-based pyridine containing palladium PEPPSI-type Pd(II) complexes (2a-e) were synthesized and characterized. The structures of all synthesized complexes were determined by various spectroscopic techniques. In addition, the structure of 2b was elucidated by single X-ray crystallography. The structural and electronic properties of 2a-e were further investigated using DFT calculations, which provided valuable insights into thermodynamic parameters, frontier molecular orbitals, and natural bond orbital interactions. The experimental and theoretical data showed strong agreement, confirming the robustness of the applied methodology. The complexes were successfully employed in the Suzuki cross-coupling of phenylboronic acid with aryl chlorides using green solvents. Also, the complexes were tested for direct arylation reactions and obtained mild to good yields.