Bis‐dioxomolybdenum (VI) oxalyldihydrazone complexes: Synthesis, characterization, DFT studies, catalytic epoxidation potential, molecular modeling and biological evaluations

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Abstract
Two cis‐bis‐dioxomolybdenum oxalylsalicylidenedihydrazone complexes (MoO2L1 and MoO2L2) were synthesized via the complexation of dioxomolybdenum (VI) acetylacetonate with oxalylsalicylidenedihydrazone (H2L1) and p‐sodium sulfonate oxalylsalicylidenedihydrazone (H2L2) bis‐Schiff base chelating ligands, respectively. The structures of the newly synthesized complexes were confirmed by 1H‐ and 13C‐NMR, IR, ultraviolet–visible and mass spectra, as well as elemental analyses (EA) and conductivity measurements. The spectrophotometric continuous variation method revealed the formation of 2: 1 (metal: ligand molar ratios). DFT studies were applied for the ligands and their Mo‐chelates. Interestingly, the bis‐MoO2(VI) oxalyldihydrazone complexes showed remarkable catalytic sufficiency towards the selective (ep)oxidation of 1,2‐cyclooctene, benzyl alcohol and thiophene using H2O2 or tert‐butyl hydroperoxide (tBuOOH) at 85 °C. Under aqueous conditions, the MoO2L2 (with p‐sodium sulfonate substituent) exhibited superior that of the MoO2L1 (without p‐NaSO3―group), highlighting the role of sodium sulfonate substituent in the catalytic progress of the Mo‐chelate. The ligands (H2L1 and H2L2) and their corresponding Mo‐complexes (MoO2L1 and MoO2L2) were assessed for their antitumor and antimicrobial activities. Furthermore, the antioxidant activity was also evaluated using the 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) and superoxide dismutase (SOD) assays. The binding nature between the Mo‐complexes and calf thymus DNA (ctDNA) was also studied within spectroscopic and hydrodynamic techniques.
Funding Information
  • Deanship of Scientific Research, King Faisal University (110143)

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