Abstract
The novel heteroleptic complex (gu) 2[Nb(O 2) 3(quin-2-c)] · H 2O ( 1) has been prepared by substituting a peroxo group by quinoline-2-carboxylate ion in the homoleptic complex (gu) 3[Nb(O 2) 4] ( 2) in the presence of an excess of hydrogen peroxide in aqueous medium (gu + = CN 3 H 6 + ; quin-2-c = quinoline-2-carboxylate ion). The complexes contain the highly symmetric and planar guanidinium ion as a counter-ion, which exhibits high stability and an extended hydrogen bonding pattern. The crystal structure and the spectral characterization of (gu) 2[Nb(O 2) 3(quin-2-c)] · H 2O have been determined. The ground electronic structure of the complex has been calculated with the density functional theory (DFT) method, and TD-DFT calculations have been employed to interpret the UV–Vis transitions. Compilation of the experimental and theoretical results may permit us to produce additional information about binding and catalytic reactivity.
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