Search

Density functional theory (DFT) using SVWN5, B3LYP, B3P86, O3LYP, B3PW91, B1LYP, B971, MPW1PW91, PBE1PBE, BHandH, and BHandHLYP density functionals was employed to study the structural characteristics of the Y(H2O) yttrium aqua ion. The nonlocal hybrid GGA functionals show worse predictive ability in structural calculations of the Y(H2O) aqua ion compared to the relatively simple combined functional BHandH and to the simplest SVWN5 functional in LSDA theory. [ABSTRACT FROM AUTHOR]

The dimethylformamide-water system was studied by proton spin-spin relaxation (296 K) and refractometry (298 K), and the results in combination with published densimetric data (293 K) and data on the sound velocities (293 K) were used to simulate the associative equilibria. A consistent scheme of heteroassociative equilibria in the dimethylformamide-water system was suggested. The compositions of the heteroassociates were determined, and their stability constants (in the mole fraction scale), relaxation efficiency coefficients, limiting refractive indices, limiting sound velocities, and limiting densities were calculated. [ABSTRACT FROM AUTHOR]

Lanthanum, samarium, and holmium succinates were prepared and identified by chemical analysis, IR spectroscopy, thermal analysis, and X-ray diffraction. The enthalpies of solution of hydrated [Ln2(C4H4O4)3·nH2O] and anhydrous succinates in hydrochloric acid (HCl·100H2O) at 298.15 K were determined calorimetrically, and the standard enthalpies of formation were calculated. [ABSTRACT FROM AUTHOR]

Results of X‐ray structural, IR, and Raman spectroscopic studies of neodymium biglycinate are presented. A fragment‐by‐fragment calculation of frequencies and modes of normal vibrations is performed, providing a full description of experimental vibrational spectra. It is demonstrated that the compound under investigation should be considered as a dimer of (NdCl3 · 2HGl · 3H2O)2 composition. A set of force constants of neodymium biglycinate that can be used for theoretical analysis of vibrational spectra of rare‐earth elements with α‐amino acids is presented. [ABSTRACT FROM AUTHOR]

Complexation of Cu(II) ions withL- andDL-threonine in aqueous solution was studied. Treatment of the ESR spectra of solutions containing Cu(II) and threonine in various ratios and having various pH, involving total line shape analysis, revealed formation of geometric isomers of the complex ions [Cu(thrH-1)2]2- differing in the mutual arrangement of the N and O atoms in the equatorial plane; the complexation and isomerization equilibrium constants were determined. [ABSTRACT FROM AUTHOR]

Rhenium(V) complexes of 1H-benzimidazole (L), isolated from acidic media: (HL)2[ReOX5]·(H2O)n and [ReOLxXy(H2O)z](H2O)n (HL and L are protonated and deprotonated forms of benzimidazole; X = Cl-, Br-) were studied by means of IR spectroscopy, 1H NMR spectroscopy, and thermal analysis. [ABSTRACT FROM AUTHOR]