This article presents a combined experimental and computational study of a
new oxorhenium(V) complex of thiazolidine-2,4-dione (HTDO). The complex
has been synthesized by direct reaction of NH4ReO4 with thiazolidine-
2,4-dione in the presence of Na2S2O6 as a reducing agent. The complex
[ReO(TDO)(H2O)3](S2O8) has been characterized by spectroscopy (FT-IR, NMR,
UV-vis, mass), thermogravimetry, microanalysis, and HPL chromatography.
The complex was geometrically optimized by DFT with B3LYP level of theory
and satisfactory theoretical–experimental agreement was achieved for
analysis of IR and NMR data of the complex. Additional information about
binding between rhenium and oxo ligand in the complex has been obtained
by NBO analysis. The antibacterial activity of the investigated complex has
been tested and evaluated.