Add time:08/05/2019         Source:sciencedirect.com

The novel heteroleptic complex (gu)2[Nb(O2)3(quin-2-c)] · H2O (1) has been prepared by substituting a peroxo group by quinoline-2-carboxylate ion in the homoleptic complex (gu)3[Nb(O2)4] (2) in the presence of an excess of hydrogen peroxide in aqueous medium (gu+ = CN3H6+; 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(O2)3(quin-2-c)] · H2O 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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