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

8 páginas, 9 figuras, 4 tablas, 4 esquemas.The vanadium thiodiacetate complex [V(O)(tda)(phen)]·4H2O (1) (tda = ) 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 = ) 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.This research was supported by the Spanish Ministerio de Ciencia e Innovación (CTQ2007-61037) and Junta de Andalucía (Proyecto de Excelencia, FQM-02474).Peer reviewe