期刊
APPLIED ORGANOMETALLIC CHEMISTRY
卷 32, 期 4, 页码 -出版社
WILEY
DOI: 10.1002/aoc.4233
关键词
antimicrobial activity; Cis-MoO2 complex; DFT calculation; molecular docking; ONO Schiff base
资金
- Shahid Bahonar University of Kerman
We synthesized a tridentate Schiff base ligand, 6-(((2-hydroxyphenyl)amino)methylene)-2-methoxycyclohexa-2,4-dienone [H2L], as well as its Mo(VI) complex [MoO2(L)(DMSO)], and then characterized them completely using elemental analysis, FT-IR, UV-Vis and (HNMR)-H-1 spectroscopy techniques. X-ray single crystal diffraction method was used for the determination of the structure of the synthesized ligand and complex. All other spectroscopic techniques performed, confirmed that [MoO2(L)(DMSO)]had an octahedral geometry around the Mo(VI) central ion coordinated by the donor atoms of the deprotonated ligand, two oxido groups and one oxygen atom of DMSO molecule. Hybrid functional B3LYP with DGDZVP as basis set was applied for DFT calculations of the compounds in their ground state. The MEP, Mulliken, HOMO-LUMO energy gap and thermodynamic properties of the compounds were also theoretically predicted. In-vitro antimicrobial studies on the synthesized compounds indicated the great antibacterial activities of the Mo(VI) complex against Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa and Bacillus cereus bacteria.
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