Département de chimie moléculaire

The electronic structures of a synthesized oxothiomolybdate ring and its hypothetic oxo analog were studied by DFT calcns. Different intermediate structures, which can appear during ring formation, were analyzed and their stabilities systematically compared. No significant difference between the two systems has been found in the ring assembly processes from elementary bricks [Mo2O2X2(H2O)6]2+ (X = S, O). It is suggested that the assembly of the oxo ring can be perturbed by the coexistence of two close-in-energy isomers for the oxo dication [Mo2O4(H2O)6]2+, having short and long Mo-Mo distances. [on SciFinder(R)]