Molybdenum dinitrosyl Schiff base complexes of dehydroacetic acid and thiourea derivatives: DFT‐experimental characterization and nosocomial anti‐infectious implications

Pseudomonas and E. coli microorganisms are linked with hospital acquired urinary infections. Also, Streptococcus and Aspergillus are causative agents of infection generally found associated with cancer. The enduring curiosity to design antibiotic compounds against such bugs has driven our attention to synthesize nitric oxide‐bound molybdenum complexes of pyrone‐thiourea derivative‐based Schiff bases directly from molybdate(VI). Structural elucidation of the complexes was carried out based on physicochemical analysis and DFT calculations. Geometric description has shown a suitable cis‐octahedral structure for the synthesized complexes. Molecular geometry optimization, theoretical spectroscopy, and electron density plots are the main theoretical insights presented herein. Antimicrobial studies of a representative Schiff base ligand, metal salt (ammonium heptamolybdate tetrahydrate), sodium nitrite (NO containing compound), and two of the synthesized complexes at various concentrations were carried out to find their broad spectrum antibiotic potential as nosocomial infection fighting agents. Also, the biological activity was explained in relation to molecular charge topological parameters obtained from computational investigation. Synthesis of some novel hexacoordinate dinitrosyl complexes of molybdenum(0) with Schiff base as a coligand of the composition [Mo(NO)2(L)(H2O)], where LH2=N‐(dehydroacetic acid)‐thiosemicarbazide(tsc‐dhaH2), N‐(dehydroacetic acid)‐4‐methyl‐3‐thiosemi‐carbazide (mtsc‐dhaH2), or N‐(dehydroacetic acid)‐4‐phenyl‐3‐thiosemicarbazide (ptsc‐dhaH2), and their combined experimental and theoretical characterization along with antimicrobial activities is reported in this work.