Vibrational sum frequency (VSF) spectra calculated using molecular dynamics (MD) simulations are compared with VSF experimental spectra to gain a clearer picture of water structure and bonding at the carbon tetrachloride-water (CCl4-H2O) and the 1,2-dichloroethane-water (DCE-H2O) liquid-liquid interfaces. The VSF spectral response from interfacial water at the CCl4-H2O interface contains spectr...

A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO2)3(OH)5(H2O)4-7]+ and [(UO2)4(OH)7(H2O)5-8]+ species. It was established that the ionicity of the U=O bond increased when moving from [(UO2)(H2O)5]2+, [(UO2)2(OH)(H2O)8]3+, [(UO2)2(OH)2(H2O)6]2+, [(UO2)3(OH)5(H2O)4-6]+ to [(UO2)4(OH)7(H2O)5-8]+ species. In both [(UO2)3(OH)5(H2O)4-6]+ and [(UO2)4(OH)7(H2...

Three sandwich-type silicotungstates, formulated as [Cu4(H2O)2(SiW9O34)2] x 12 NH4 x 22 H2O (1), [Cu4(H2O)2(SiW9O34)2] x 12 NH4 x 11 H2O (2) and {[Cu(NH3)4]2[Cu(H2O)4][Cu4(H2O)2(SiW9O34)2]} 2[Cu(NH3)4(H2O)] x 2 NH4 x 6 H2O (3), were synthesized by microwave irradiation and hydrothermal reaction. Crystal structural analysis reveals that 1-3 possess the same dimeric polyoxoanions [Cu2SiW9O34(H2O)...

The reaction of FeS2 (pyrite) with gaseous H2O, O2, and H2O/O2 was investigated using horizontal attenuated total reflection Fourier transform infrared spectroscopy (HATR-FTIR). Spectra were interpreted with the aid of hybrid molecular orbital/density functional theory calculations of sulfate-iron hydroxide clusters. Reaction of pyrite in gaseous H2O led primarily to the formation of iron hydro...