Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ‑O2)]3}30– Polyoxometalate
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https://figshare.com/articles/dataset/Experimental_and_Computational_Study_of_a_New_Wheel_Shaped_W_sub_5_sub_O_sub_21_sub_sub_3_sub_U_sup_VI_sup_O_sub_2_sub_sub_2_sub_O_sub_2_sub_sub_3_sub_sup_30_sup_Polyoxometalate/2494888
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A new wheel-shaped polyoxometalate {[W5O21]3[(UVIO2)2(μ-O2)]3}30– has been synthesized and structurally characterized. The calculated electrostatic potential reveals the protonation of several μ-oxo bridges reducing the polyoxometalate total charge. A protonated structure computed at the density functional level of theory (DFT) is in good agreement with the experimental fit. This species presents a classical polyoxometalate electronic structure with well-defined metal and oxo bands belonging to its U/W and oxo/peroxo constituents, respectively. Furthermore, fragment calculations indicate that the electronic structures of the uranyl–peroxide and polyoxotugstate fragments are little affected by the nanowheel assembly.
创建时间：
2016-02-20
