<i>cis</i>-Dioxomolybdenum(VI) complex of N-<i>o</i>-hydroxyacetophenonene-isonicotinic acid hydrazide as nosocomial anti-infectious agent: experimental and theoretical study M. MirJ. RoyS. K. VishwakarmaP. C. MauryaR. 2018 <p>Due to growing resistance and continuous colonization among microbes, researchers are eager to design and put forth antibiotic substances of effective anti-nosocomial infection activity. Under such purview, the current report deals with synthesis and formulation of a dioxomolybdenum(VI) complex of general formula [MoO<sub>2</sub>(L)(H<sub>2</sub>O)], where H<sub>2</sub>L = N-(<i>o</i>-hydroxyacetophenone)isonicotinic acid hydrazide (H<sub>2</sub>haina), as antibiotic compound against hospital acquired infections. The complex was characterized by elemental analysis, conductance determination, magnetic susceptibility measurements, Proton Nuclear Magnetic reonance spectroscopy (<sup>1</sup>HNMR), Fourier-transform Infra-red spectroscopy (FTIR), mass spectrometry, thermal and electronic spectral studies. Experimental data results were compared with theoretical outcomes by invoking density functional theory-based molecular topography and conjoint spectroscopic analysis with the help of Gaussian09 software package using LANL2DZ/B3LYP combination for the cis-dioxo group of distorted octahedral complex, [MoO<sub>2</sub>(haina)(H<sub>2</sub>O)]. The experimental and theoretical outcomes were found in an excellent agreement with one another. The overall study reveals that the complex under investigation possesses a <i>cis</i><i>-</i>dioxo-octahedral geometry. Significant antimicrobial activity of the complex was obtained against hospital origin microbes in comparison with some selected standard commercial drugs including tetracycline and azithromycin. <i>E. Coli and Pseudomonas</i> were the microbes selected for the study.</p>