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• W3183211980 abstract "• The UV/vis spectra of Polyoxoniobates are simulated in aqueous solution. • The main bands are ascribed to charge transfer excitations. • The electronic charge transfers occur from oxygen to niobium atoms. • Bridging oxygen atoms usually donate a larger fraction of this electronic charge. • The charge transfer is more effective in isopolyanions than in Keggin structures. Polyoxoniobates are polyoxometalates with applications in catalysis, water splitting and organic reactions such as condensation of Knoevenagel and Cycloaddition of CO 2 . Actually, range-separated hybrids (RSHs) are being indicated for the description of electronic excitations within Time Dependent Density Functional Theory (TDDFT), mainly in systems presenting charge – transfer transitions. Here, this protocol is applied for studying ultraviolet – visible (UV/Vis) bands of polyoxoniobates in aqueous solution. Although the experimental data for comparison are scarce, the RSHs investigated were particularly successful, providing wavelength deviations usually smaller than 30 nm. Results indicate that wavelengths change slightly among all these compounds (22 – 35 nm), with the following sequence: [Nb 10 O 28 ] 6 − < [Nb 6 O 19 ] 8− < [SiNb 12 O 40 ] 16 − = [AsNb 12 O 40 ] 15 − = [PNb 12 O 40 ] 15 − < [GeNb 12 O 40 ] 16 − . Atomic charges in internal oxygens and heteroatoms are nearly insensitive to these transitions. In addition, the largest electronic charge transfer from oxygens to niobium occurs in [Nb 6 O 19 ] 8 − (0.39 e ), followed by [Nb 10 O 28 ] 6 − (0.31 e ), [SiNb 12 O 40 ] 16 − (0.27 e ), [PNb 12 O 40 ] 15 − (0.23 e ), [AsNb 12 O 40 ] 15 − (0.11 e ) and [GeNb 12 O 40 ] 16 − (0.06 e )." @default.
• W3183211980 created "2021-08-02" @default.
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• W3183211980 date "2021-12-01" @default.
• W3183211980 modified "2023-10-17" @default.
• W3183211980 title "Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15− and 16−)" @default.
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