Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions
Abstract
The standard hydration enthalpy, Δ H ° 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, Δ H ° LR, (2) the enthalpy due to the short-range interaction between the ion and water molecules in the first hydration shell, Δ H ° SR, and (3) the enthalpy due to the ligand field stabilization of an ion, Δ H ° LF, which arises for a transition-metal ion. Δ H ° 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, r M - O, determined experimentally. Δ H ° 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. Δ H ° 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.
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Carboxyl groups play an important role in overcoming the elevated enthalpy of the double hydration shell of [Mg(H2O)6]2+ cations by dehydrating and binding [Mg(H2O)6]2+.
“The carboxyl groups play important role on overcoming the elevated enthalpy of the double hydration shell of [Mg (H 2 O) 6 ] 2+ cations (ΔH° = 1931 kJ mol -1 ) 41 by dehydrating and binding of [Mg(H 2 O) 6 ] 2+”
From Mechanisms of Mg carbonates precipitation and implications for CO <sub>2</sub> capture and utilization/storage (2023) · cites this paper as [41]
The carbonation reaction follows through replacement of water molecules with CO3 2-(aq), creating MgCO3(H2O)4(R-CO2) as a second intermediate complex which may act as a template for cluster growth via ion attachment.
“That is followed by the carbonation reaction through replacement of water molecules with CO 3 2-(aq), creating MgCO 3 (H 2 O) 4 (R-CO 2 ) as second intermediate complex which may act as template for clusters growth via ion attachment.25,42,43”
From Mechanisms of Mg carbonates precipitation and implications for CO <sub>2</sub> capture and utilization/storage (2023) · cites this paper as [42]
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Santos, H. S., Nguyen, H., Venâncio, F., Ramteke, D., Zevenhoven, R., & Kinnunen, P. (2023) · Inorganic Chemistry Frontiers · doi:10.1039/d2qi02482a · Cited by 108 · see citing works
- Authors
- Ichieda, N., Kasuno, M., Banu, K., Kihara, S., & Nakamatsu, H.
- Affiliations
- Kyoto Institute of Technology (JP)
- Kyoto University (JP)
- Corresponding author
- Kihara, Sorin
- ORCID
- Kasuno, Megumi
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-08-29
- Volume
- 107
- Issue
- 38
- Pages
- 7597-7603
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1981309497
- Cited by
- 20
- References
- 0
- Citations by year
- 2025: 2 · 2023: 3 · 2021: 1 · 2019: 1 · 2017: 2 · 2016: 1 · 2015: 1 · 2014: 1 · 2013: 2 · 2012: 1
- FWCI
- 0.63
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Physical Chemistry A (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Organic Chemistry › Chemical Thermodynamics and Molecular Structure
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- hydration enthalpy, long-range interactions, short-range interactions, first hydration shell, donor-acceptor interactions, Born theory, crystal field theory, transition metal ions
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