Synthesis, spectroscopic, structural, DFT and antibacterial studies of cyclometalated rhodium(III) complex based on morpholinedithiocarbamate ligand.

[Display omitted] • A cyclometalated Rh(III) complex was synthesized. • It was characterized by CHN analysis, UV–Vis, FT-IR and NMR spectra. • Its molecular structure was confirmed by X-ray crystallography. • The comparison of the experimental and calculated data (DFT) was carried out. • Compound exhibited significant antibacterial activity. • Phosphorescent emissions were observed at 508 and 538 nm in solvent and solid state, respectively. In this work, structural and spectroscopic properties of the cyclometalated Rh(III) complex, [Rh(ppy) 2 (Mdtc)]·H 2 O with ppy = 2-phenylpyridine and Mdtc = morpholine-4-dithiocarbamate were studied by X-ray crystallography and IR, 1H and 13C NMR, electronic absorption and Fluorescence spectroscopy. The title complex crystallized in triclinic, space group P-1 , Z = 2, a = 9.7173(19) Å, b = 11.399(2) Å, c = 12.398(3) Å and α = 107.63(3)˚, β = 100.76 (3)°, γ = 90.84(3)˚. Electronic spectrum of the complex show that ligand-centered (LCT) transitions and ligand-to-metal charge transfer (LMCT). Geometric structure, frontier orbital and electronic absorption spectrum property of the compound were investigated by using density functional theory (DFT) and compared with the experimental data. Calculated geometric parameters agree with the experimental data. Then the agar disc diffusion method was used to determine the antibacterial activity of the ligands and complex on the growth profile of Four Gram-negative bacteria, i.e., Pseudomunas aeroginosa , Salmonella typhai , Proteus mirabilis and Yersinia enterocolitica and two Gram-positive bacteria, i.e., Staphylococcus aureus and Enterococcus faecalis. The activity of the Rh (III) complex against bacteria was considerably stronger than the ligands. [ABSTRACT FROM AUTHOR]