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    Öğe
    First crystalline salt of 1,1-bis-(carboxymethylthio)-1-phenylethane: synthesis, crystal structure, Hirshfeld surface analysis, and computational study
    (Taylor & Francis Ltd, 2026) Osmanova, Sabiya; Kurbanova, Malahat; Ambreen, Jaweria; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Sahin, Onur; Shah, Khizar Hussain
    The reaction of 1,1-bis-(carboxymethylthio)-1-phenylethane with piperidine was conducted in an acetone solution at a molar ratio of the initial components of 1:2. As a result, a new compound was obtained: piperidinium-1,1-bis-(carboxymethylthio)-1-phenylethane, characterized by FT-IR. The crystal structure of the synthesized compound is structurally elucidated via single crystal XRD technique, indicating that a H-atom is transferred from half of the piperidinium-1,1-bis-(carboxymethylthio)-1-phenylethane part to the piperidine ring and the structure is a salt in nature. N-H & ctdot;O and C-H & ctdot;O bondings contribute to the stability and enforcement of crystal packing; further assessment is supported via Hirshfeld surface analysis, considering interatomic contacts. We employed density functional theory (DFT)-based computations along with molecular dynamics (MD) simulations in a systematic manner, aiming for the investigation of the stabilizing interactions and electronic characteristics of the molecular ionic compound. The structural framework is notably stabilized by dual N-H & centerdot;& centerdot;& centerdot;O hydrogen bonding, originating from piperidine rings positioned on either side of the central fragment. Electronic structure analysis revealed intermolecular charge transfer characteristics through HOMO-LUMO orbital distributions, complemented by TD-DFT studies of excited state behavior. Furthermore, ab initio MD simulations at 300 K conclusively demonstrated the ionic compound's robust kinetic and dynamic stability.
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    Öğe
    Synthesis, structural exploration, Hirshfeld surface analysis and computational study of two novel organosulfur compounds derived from mercaptoacetic acid
    (Elsevier, 2026) Osmanova, Sabiya; Ashfaq, Muhammad; Kareem, Rebaz Obaid; Tahir, Muhammad Nawaz; Azeez, Yousif Hussein; Omer, Rebaz Anwar; Sahin, Onur
    The reaction of 2-aminopyridine with mercaptoacetic acid was carried out in a benzene solution at a molar ratio of the initial components of 1:1. The thiylated reaction of p-bromoacetophenone with mercaptoacetic acid was carried out in a benzene solution, with a molar ratio of the initial components of 1:4. As a result, new compounds were obtained: 2-aminopyridin-1-ium-2,2 '-disulfanediyldiacetate (ASA) and 1,1-bis-(carboxymethylthio)-1-p-bromophenylethane (BSA). The structure of the newly synthesized compounds was confirmed by using single crystal XRD technique. The structure of ASA is a salt in which there exist two cations and one dianion in the asymmetric unit. The cations and dianions are interlinked by N-H & sdot;& sdot;& sdot;O and C-H & sdot;& sdot;& sdot;O bonding and further stabilization of the crystal packing is due to weak pi & sdot;& sdot;& sdot;pi and C-O & sdot;& sdot;& sdot;pi interactions. In second compound BSA, molecules are interlinked in the form of dimers through O-H & sdot;& sdot;& sdot;O bonding to complete two R22(8) loops and consecutive dimers are connected by C-H & sdot;& sdot;& sdot;Br bonding. Hirshfeld surface analysis is carried out for the exploration of the molecular interactions in terms of interatomic contacts. The theoretical investigation of two related organic compounds, ASA and BSA, using density functional theory (DFT) and related computational tools to evaluate their structural, electronic, and intermolecular interaction properties. Optimized geometries, frontier molecular orbitals (HOMO-LUMO), electrostatic potential (ESP) maps, and dipole moments were obtained using the B3LYP/6-311+G(d,p) level of theory. The analysis of electron localization function (ELF), reduced density gradient (RDG), and topological parameters (via QTAIM) provided insights into electron density distribution, hydrogen bonding, and interaction strengths within the molecules. Hirshfeld surface analysis was performed using Crystal Explorer to explore intermolecular interactions and visualize contact contributions in the crystal state. The findings suggest that ASA, with its higher dipole moment, lower energy gap, and stronger electrophilic nature, exhibits superior potential as a corrosion inhibitor compared to BSA.
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    Öğe
    Synthesis, structural features, computational study along with molecular docking examination of organosulfur mercaptoacetic acid based compound
    (Springer/Plenum Publishers, 2025) Osmanova, Sabiya; Kurbanova, Malahat; Ashfaq, Muhammad; Feizi-Dehnayebi, Mehran; Tahir, Muhammad Nawaz; Sahin, Onur
    We carried out a thiylating reaction of p-nitroacetophenone with thioglycolic acid. The reaction was carried out in a benzene solution, with a molar ratio of the initial components of 1:4. 1,1-bis-(carboxymethylthio)-1-p-nitrophenylethane (CTNE). Structural features are evaluated via Fourier transform infrared (FT-IR) spectroscopy, 1H NMR and single crystal X-ray diffraction (XRD) analysis. Structure is composed of an organosulfur molecule and a water molecule. Organosulfur molecule adopted non-planar conformation supported via dihedral angle of 71.3 (4)degrees among carboxylic acid groups. Supramolecular organization is primarily supported via O-H & ctdot;O bonding. Further stability of the supramolecular organization is due to pi & ctdot;pi interactions with inter-centroid separation range from 3.85 to 4.01 & Aring;. Strong and weaker interactions are evaluated via Hirshfeld surface analysis which showed that H & ctdot;O contact has highest contribution in stability of the supramolecular organization. DFT calculations at the B3PW91/6-311 + + g (2d,2p) level was employed to optimize the molecular geometry and assess the electronic properties of the synthesized compound. Highest Occupied Molecular Orbital (HOMO)- Lowest Unoccupied Molecular Orbital (LUMO) energy gap (triangle E = 4.06 eV) of the synthesized compound indicates enhanced chemical reactivity and biological potential compared to precursor molecules. Furthermore, molecular docking studies demonstrated a promising binding affinity (-7.05 kcal/mol) toward VEGFR2, stabilized through hydrogen bonding and hydrophobic interactions, suggesting potential anticancer activity through angiogenesis inhibition.