Estimation of reliability of quantum-chemical calculations of electronic transitions in aqua complexes of transition metals

Voltammetry study of Cr(III)/Cr(II) system in methanesulfonate and sulfate solutions: Temperature dependences

“…The value obtained in case of the electroreduction of aqua-complex entirely coincides with the value presented in Ref. [47]. Calculated activation energies for sulfate and methanesulfonate systems correspond satisfactory with our experimental data.…”

“…The required values of the solvent reorganization energies R E can be estimated as the difference between the total energy of the initial complex E(Cr 3+ ) and the energy of the same complex in the optimized geometry of the reduced form E(Cr 3+≠ ) [47]. The calculated energy parameters are presented in Table 3.…”

Research into effect of propionic and acrylic acids on the electrodeposition of nickel

“…During modelling, we optimized the examined ions surrounded by a first solvate shell and estimated energies of the optimized complexes. Next, the energies were refined taking into consideration the solvation using a polarization continuum model [20].…”

“…Using the DFT theory, in particular the hybrid potential B3LYP, significantly improves the convergence of results [20]. The application of the heavier full-electron basis 6-31G of the central atom markedly worsens the correlation convergence of results.…”

Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate

“…[5][6][7] This challenge is exemplified by the metalwater complexes that commonly form in aqueous solutions, 8,9 where discrepancies appear in the literature (both experimental and theoretical) concerning their characteristics. [10][11][12][13] One such species is hexaaqua-copper(II), whose solvent phase structure has been a subject of controversy, specifically regarding the orientation of the coordinated water molecules. 7,9,[14][15][16][17] While not a direct probe of the solvated aqueous copper(II) cation, X-ray diffraction (XRD) studies of crystallized copper(II) hydrates can provide useful geometry information regarding the local environment around the metal cations with atomic precision.…”