Context. H2O is the most abundant component of astrophysical ices. In most lines of sight it is not possible to fit both the H2O 3 μm stretching, the 6 μm bending intensities with a single pure H2O spectrum. Recent Spitzer observations have revealed CO2 ice in high abundances and it has been suggested that CO2 mixed into H2O ice can affect the positions, shapes and relative strengths of the 3 μ...

The syntheses and characterization of four new hybrid coordination networks based on lanthanide ions (Ln = Nd, Sm) and 1,3-carboxymethylimidazolium (L) salt in the presence of oxalic acid (H2ox) are reported. The influence of the synthesis parameters, such as the nature of the lanthanide ion (Nd3+ or Sm3+), the nature of the imidazolium source (chloride [H2L][Cl] or zwitterionic [HL] form) and ...

The infrared photodissociation spectra of [(CO2)n(H2O)m] (n = 1–4, m = 1, 2) are measured in the 3000–3800 cm range. The [(CO2)n(H2O)1] spectra are characterized by a sharp band around 3570 cm except for n = 1; [(CO2)1(H2O)1] does not photodissociate in the spectral range studied. The [(CO2)n(H2O)2] (n = 1, 2) species have similar spectral features with a broad band at ≈3340 cm. A drastic chang...

A series of heterometallic magnesium diruthenium(ii,iii) carbonates, namely K{Mg(H2O)6}2[Ru2(CO3)4Cl2]·4H2O (1), K2[{Mg(H2O)4}2Ru2(CO3)4(H2O)Cl]Cl2·2H2O (2), K[Mg(H2O)5Ru2(CO3)4]·5H2O (3) and K[Mg(H2O)4Ru2(CO3)4]·H2O (4), were synthesized from the reaction of Ru2(CO3)4(3-) and Mg(2+) in aqueous solution. Compound 1 is composed of ionic crystals with the Ru2(CO3)4Cl2(5-) : Mg(H2O)6(2+) : K(+) ra...

CuO nano particles were obtained by calcination of nano-sized  [Cu(C4H4O4)(bipy)(H2O)2].2H2O (1) and [Cu(2‚2′-bipy)](C4H4O4)0.5(NO3)(H2O) (2) which are two  Cu(II) coordination polymers. The two coordination polymers [Cu(C4H4O4)(bipy)(H2O)2].2H2O and [Cu(2‚2′-bipy)](C4H4O4)0.5(NO3)(H2O) were synthesized and characterized by Fourier transform infrared spectra (FT-IR spectroscopy), thermal gravim...

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...