1. Synthesis, characterization, and theoretical studies on ylidic complexes of mercury(II) as antioxidant agents.
- Author
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Moniriyan, Faezeh, Sabounchei, Seyyed Javad, Badpa, Khadijeh, Bayat, Mehdi, Soltani, Elham, Gable, Robert W., Karamian, Roya, Asadbegy, Mostafa, and Moazzami Farida, Seyed Hamed
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MERCURY ,NATURAL orbitals ,DENSITY functional theory ,ANTIOXIDANTS ,FREE radicals ,X-ray diffraction ,PHOSPHONIUM compounds - Abstract
Herein we describe the synthesis of a library of new mercury complexes, including some dimers and polymeric species. Initially, a phosphonium salt, [PPh
3 CH2 C(O)C6 H4 –m-OCH3 ]Br (S), was synthesized from triphenylphosphine (PPh3 ) and BrCH2 C(O)C6 H4 -m-OCH3 in acetone. We then reacted this phosphonium salt with an appropriate base to acquire a new phosphorus ylide monodentate, PPh3 =C(H)C(O)C6 H4 -m-OCH3 (Y). Finally, we treated the synthesized ligand with mercury halides in dry CH3 OH to form C-coordinated complexes of the form [HgX(PPh3 C(H)C(O)C6 H4 -m-OCH3 ) (μ-X)]2 [X = Cl (1), Br (2), I (3)], [(PPh3 =C(H)C(O)C6 H4 -m-OCH3 )Hg(NO3 )2 ]n (4). We characterized these compounds using CHN analysis, FT-IR, NMR (1 H,13 C and31 P) and density functional theory. We elucidated the structure of 2 by single-crystal X-ray diffraction. The results establish that 1, 2 and 3 have dimeric structures, while a polymeric structure is suggested for 4. The antioxidant activity of all compounds in DMSO was assessed using a DPPH free radical scavenging method. Also, the nature of metal-ligand (C→Hg) bonding in 1, 2 and 3 have been investigated using natural bond orbital (NBO) and energy-decomposition analyses (EDA). [ABSTRACT FROM AUTHOR]- Published
- 2023
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