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Author: search.filters.author.Othman I. AlajrawyStart date: 2022

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    Dioxomolybdenum (VI) and oxomolybdenum (IV) complexes with N, O, and S bidentate ligands, syntheses, spectral characterization, and DFT studies
    (Journal of Molecular Structure, 2022) Othman I. Alajrawy; Ayad A. Almhmdi
    Two dioxomolybdenum (VI) complexes with the chemical formula [MoO 2 (acac)(HPY)], [MoO 2 (DTO)(HPY)], and oxomolybdenum (IV) complexes [MoO(acac)(HPY)], [MoO(DTO)(HPY)] have been prepared and char- acterized by different spectral techniques such as (FTIR, UV-Vis., Mass, 1 H NMR) spectra, magnetic suscep- tibility, and theoretical studies. The ligands used in this study were acetylacetone, 2-hydrazinopyridine, and dithiooximid. The spectroscopic data and the theoretical calculations suggested distorted octahedral structures for the dioxomolybdenum(VI) complexes. The dioxomolybdenum(VI) complexes were diamag- netic. The oxomolybdenum(IV) complexes are paramagnetic and have distorted square pyramidal struc- tures. Theoretical calculations of the free ligands and the prepared complexes have been done by using DFT calculations using (G 09 W) software. The complexes were very stable and their energies ranged from ( −708.85 to −921.99 a.u.) whereas the free (HPY) and (DTO) ligands were ( −359.06 and −984.54 a.u.), respectively. The prepared complexes are polar (8.11–10.80 Debye) for Mo(VI), and (6.63–13.72 Debye) for Mo(IV). The HOMO orbital energies of the Mo(VI) complexes are ( −0.229, and −0.377 a.u.), respectively whereas for the Mo(IV) complexes are ( −0.192, −0.318 a.u.), respectively while for the (HPY) and (DTO) ligands are ( −0.216, −0.262 a.u.). The LUMO orbitals energies of the Mo(VI) complexes are ( −0.124, and −0.247 a.u.) and for the Mo(IV) are ( −0.093, −0.208 a.u.), respectively.
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    NEW OXOMOLYBDENUM(IV) COMPLEXES WITH ADDUCTED MONODENTATE LIGANDS, SPECTROSCOPIC CHARACTERIZATION, DFT CALCULATIONS, BIOLOGICAL AND ANTIOXIDANT ACTIVITY
    (Chemical Society of Ethiopia and The Authors, 2025) Noor F. Abdalah; Othman I. Alajrawy; Sattar R. Majeed
    Oxomolybdenum(IV) complexes with chemical formula [MoO(ATP)(DIAB)(AMP)] (C1), [MoO(ATP)(DIAB)(Atri)] (C2), [MoO(ATP)(HNQ)(AMP)] (C3) and [MoO(ATP)(HNQ)(Atri)] (C4) have been synthesized and studied using different spectral methods, including atomic absorption, FTIR, UV-Vis., mass spectroscopy, magnetic sensitivity, electrical conductivity, and C.H.N.S. analysis. The ligands were 2 aminothiophenol (ATP), 3,4-diaminobenzoic acid (DIAB), 2-hydroxy-1,4-naphthoquinone (HNQ), 6-amino-2 methylpyridin (AMP), and 3-amino-1,2,4-triazole (Atri). The FTIR spectra confirm (DIAB, AMP, and Atri) were coordinated by amine nitrogen, whereas the (HNQ) ligand was by oxygen, and the (ATP) by nitrogen and sulfur atoms. The υ(S-H) band vanished in comparison to the (ATP) ligand, this demonstrates how Mo(IV) and the sulfur atom. The (HNQ) ligand's oxygen atoms work in tandem with the Mo(IV). Mo(IV) complexes with d2 are paramagnetic. All complexes have been suggested to have an octahedral structure based on computed and experimental evidences. Two Gram-positive and two Gram-negative bacteria were used to test the (ATP) ligand and the produced complexes' activity. The complexes showed an expanded zone of inhibition, indicating that they were more lipophilic than the free (ATP) ligand. Finally, the antioxidant activity of the complexes was tested, and the result showed the following order: Gallic acid ˃ C3 ˃ C2 ˃ C4 ˃ C1 in 60 min