Comparison of the coordination capabilities of thiodiacetate and oxydiacetate ligands through the X-ray characterization and DFT studies of [V(O)(tda)(phen)]·4H2O and [V(O)(oda)(phen)]·1.5H2O

The vanadium thiodiacetate complex [V(O)(tda)(phen)]·4H2O (1) (tda = S(CH2COO)22-) was obtained through reaction of aqueous [V(O)(acac)2] with thiodiacetic acid and subsequent addition of o-phenanthroline (phen). The structures of 1 and the analogous oxydiacetate compound [V(O)(oda)(phen)]·1.5H2O (2) (oda = O(CH2COO)22-) were characterized by X-ray crystallography and the geometric features of both ligands were compared in a similar environment. Additionally, both [V(O)(tda)(phen)] and [V(O)(oda)(phen)] were analyzed by theoretical calculations at the DFT level. Finally, the synthesis and X-ray characterization of the related oda–vanadium compound [V(O)(oda){(MeO)2bipy}] (3) ((MeO)2bipy = 4,4′-dimethoxy-2,2′-bipyridine) was also reported.

The geometric features of thiodiacetate and oxydiacetate ligands were compared in a common environment by means of the structural characterization of [V(O)(tda)(phen)]·4H2O (1) and [V(O)(oda)(phen)]·1.5H2O (2) compounds and their DFT analysis.Figure optionsDownload as PowerPoint slide