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Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions.

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Title: Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions.
Authors: Ichieda, N.1, Kasuno, M.1, Banu, K.1, Kihara, S.1, Nakamatsu, H.1
Source: Journal of Physical Chemistry A. Sep2003, Vol. 107 Issue 38, p7597. 7p.
Subjects: Enthalpy, Hydration, Cations, Thermodynamics
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. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 10920484
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  Data: Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Sep2003, Vol. 107 Issue 38, p7597. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Enthalpy%22">Enthalpy</searchLink><br /><searchLink fieldCode="DE" term="%22Hydration%22">Hydration</searchLink><br /><searchLink fieldCode="DE" term="%22Cations%22">Cations</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink>
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  Data: 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. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1021/jp0348171
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        Text: English
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