Zeitschrift für Naturforschung / A / 45 (1990)
نویسندگان
چکیده
In recent years, numerous computer simulations have been performed on aqueous solutions of monovalent and divalent metal ions. Monte Carlo (MC) and/or Molecular Dynamics (MD) simulations [1] have been reported for example on LiCl [2], NaCl [3], BeCl2 [4], MgCl2 [5], CaCl2 [6] and SrCl2 [7] solutions dealing with the structure of the hydration shell of the ions and spectroscopic data for the ion influence on the solvent. For a comparison with the divalent metal ions, and to evaluate preferential solvation in aqueous solution in analogy to studies on L i + N H 3 H 2 0 [8] and N a + N H 3 H 2 0 [9], it is of interest to study also the behaviour of Cu 2 + in aqueous solution. Cu 2 + is of particular interest among first series transition metal ions because of the d configuration and due to its biological importance. In this work, the complete intermolecular potential of Cu + /water interaction is investigated in order to obtain an analytical pair potential function which can serve for MC/MD simulations. In some previous calculations on Cu + /water, Veillard et al. [10] have reported the hydration number and the hydration energy of Cu + , evaluated by small basis set ab initio SCF calculations. Sano and Yamatera [11] discussed the optimized geometries and the electron density changes of hexaaquo ions of various divalent metals, including Cu + . The Jahn-Teller effect in the hydrated copper (II) ion was studied by White et al. [12], but no complete energy surface has been reported so far.
منابع مشابه
Zeitschrift für Naturforschung / C / 38 (1983)
On 01.01.2015 it is planned to change the License Conditions (the removal of the Creative Commons License condition “no derivative works”). This is to allow reuse in the area of future scientific usage. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender...
متن کاملZeitschrift für Naturforschung / A / 32 (1977)
Measurements of the transport properties of cellulose membranes for the mixtures methanolwater and formamide-water are reported. The measured approach of the mole fractions of the nonelectrolyte to its equilibrium value are interpreted in the framework of linear irreversible thermodynamics in a novel way. The permeabilities of the membranes of the different substances are discussed in terms of ...
متن کاملSuperoxide scavenging properties of flavonoids in a non-enzymic system.
The superoxide anion scavenging activity of 38 flavonoids, some of them isolated from Sideritis mugronensis, Sideritis javalambrensis and Cayaponia tayuya were investigated by measurement of their inhibition of nitroblue tetrazolium reduction. Isoorientin, orientin, amentoflavone, leucocyanidol, eriodictyol, datiscetin and robinetin behaved as potent scavengers and structure-activity relationsh...
متن کاملEvidence that cytochalasins reduce the size of polymerization nuclei during actin polymerization.
In a double-logarithmic plot of the rate of actin polymerization against monomer concentration, the slope has a lower value in the presence of the fungal metabolites cytochalasin B and D than in their absence. This suggests that actin oligomers which serve as polymerization nuclei are smaller in the presence of cytochalasins than in their absence.
متن کاملZeitschrift für Naturforschung / C / 30 (1975)
The complexation of cadmium by isocitrate has been studied at 25 °C and pH 7.5 in a range of ionic strength from 0.01 to 0j16. The formation constant of the complex between cadmium and tribasic isocitrate varies from 860 M-1 at ^ = 0 .1 6 to approximately 24,500 M -1 at infinite dilu tion. These data allow the distribution of the chemical forms of cadmium added to the incubation mixtures for t...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2012