Different mechanisms of H-bond formation between perchlorate anions and water are presented using the molecular dynamics simulations. The detailed methods in searching for multi-centered hydrogen bonds are proposed. The time evolution of H-bond geometric parameters for classical, bifurcated and trifurcated hydrogen bonds in the aqueous perchlorate solution indicates the transitional character of hydrogen bridges as well as the rigid nature of the solvation structure formed by the ion and its first solvation shell. This is supported by the values of free energy binding of water to perchlorate ions determined for particular types of hydrogen bridges.
The electrosorption behavior of cytosine at the mercury electrode/acetic buffer of pH 4 and 5 interfaces was determined from the double-layer differential capacity measurements extrapolated to zero frequency. Solutions of cytosine were prepared to cover the range from 1 × 10-4 to 6 × 10-3 mol dm-3. Adsorption of cytosine was described by the adsorption isotherms constants derived from the surface pressure data as a function of electrode charge density and bulk concentration. The obtained values of the relative surface excesses Γ′ were higher in the acetic buffer of pH 4 than of pH 5. Maximum of cytosine adsorption in the mentioned buffers was at -581 and -551 mV, respectively. The values of the standard Gibbs energy ∆G° obtained from the Frumkin isotherm were higher in the buffer of pH 4 than of pH 5. The values of the interaction parameter A indicated weaker repulsive interaction between adsorbed molecules of cytosine in the former buffer. The adsorption parameters obtained from the virial isotherm confirmed corresponding parameters obtained from the Frumkin isotherm. The dependences of ΦM-2 on the relative surface excess at a constant charge density were analyzed in order to calculate the electrostatic parameters of the inner layer.
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