High-valent transition-metal-substituted Keggin-type polyoxometalates (POMs) are active and robust oxidation catalyst. The important oxidized intermediates of these POM complexes are very difficult to be characterized by using the experimental method, and thus no detail information is available on such species. In the present paper, density functional theory (DFT) calculations have been carried...

The chemistry of polyoxoanions has been studied extensively.1-12 A large body of experimental knowledge has been accumulated on these oxide clusters, which can in many instances be reduced, maintaining their integrity with only subtle changes in their structure.7a,12 Trends in the obtention of blue reduced species have been empirically established over time, and the nature of electronic delocal...

The antiviral activity of Keggin heteropolyacids (HPAs) against the human influenza A/California/07/09 (H1N1) pdm09 virus is studied in MDCK cell culture. Transmission electron microscopy reveals new features destruction viral particles by HPAs. A proton-anion model that considers main biochemical processes leading to enveloped viruses: depletion membrane cholesterol HPA anions, acidification M...

We report the synthesis, structural, and electronic characterization of the theoretically predicted, but experimentally elusive δ-isomer of the Keggin polyanion. A family of δ-Keggin polyoxoanions of the general formula, (TEA)HpNaq [H2M12(XO4)O33(TEA)]rH2O where p, q, r = [2,3,8] for 1 and [4,1,4] for 2 were isolated by the reaction of tungstate(VI) and vanadium(V) with triethanolammonium ions ...

A detailed theoretical analysis is performed on the X-ray absorption spectral changes occurring when a Keggin-type polyoxometalate reduced. Our demonstrates that reduction by 24 electrons leads to formation of 3 metal triangles containing 9 Mo-Mo bonds; lower than previously reported. By combining molecular dynamics (MD) simulations with deep neural network (DNN) for predicting near edge struct...

Three new hybrid inorganic-metalorganic compounds containing Keggin-type polyoxometalates, neutral copper(II)-picolinate complexes and guanidinium cations have been synthesized in bench conditions and characterized by elemental analysis, infrared spectroscopy and single-crystal X-ray diffraction: the isostructural [C(NH2)3]4[{XW12O40}{Cu2(pic)4}]·[Cu2(pic)4(H2O)]2·6H2O [X = Si (1), Ge (3)] and ...