Abstract
Structures of hydrate complexes (H2O) x CN–(H2O) y , where x + y = 1–5 are optimized by the density functional method in the B3LYP version. It is shown that the nearest hydration sphere of the cyanide ion comprises four water molecules directly linked to the ion by hydrogen bonds. The chemical enthalpy of the hydration of the cyanide ion is calculated in the reactive-field continuum models (PCM and SCIPCM) and in other nonelectrostatic interactions. The calculation takes into account the electrostatic interaction between the hydrate complex and the solvent's dielectric surrounding. Calculation results are in good agreement with experiment.
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Kuznetsov, A.M., Maslii, A.N. & Shapnik, M.S. Molecular–Continuum Model for Calculating Chemical Hydration Enthalpy of the Cyanide Ion. Russian Journal of Electrochemistry 36, 1303–1308 (2000). https://doi.org/10.1023/A:1026655731327
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DOI: https://doi.org/10.1023/A:1026655731327