Abstract
The standard hydration enthalpy, ΔH°hyd, of a monatomic cation was calculated as the sum of (1) the enthalpy due to the long-range interaction between a hydrated ion and bulk water, ΔH°LR, (2) the enthalpy due to the short-range interaction between the ion and water molecules in the first hydration shell, ΔH°SR, and (3) the enthalpy due to the ligand field stabilization of an ion, ΔH°LF, which arises for a transition-metal ion. ΔH°LR was estimated on the basis of the Born theory assuming the radius of the hydrated ion as the interatomic distance between the ion and the oxygen atom of a water molecule in the first hydration shell, rM-O, determined experimentally. ΔH°SR was evaluated on the basis of the donor−acceptor interaction between an ion and a water molecule coordinating to the ion, which was evaluated by the molecular orbital calculation of a monohydrated cluster of an ion combined with the Mulliken population analysis. ΔH°LF was calculated on the basis of the crystal field theory. Hydration enthalpies of 48 monatomic cations thus calculated agreed well with those observed experimentally.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
