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Volumn 110, Issue 32, 2006, Pages 16066-16081

Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; APPROXIMATION THEORY; DATA REDUCTION; PROTONS; SOLUTIONS; WATER;

EID: 84961976132     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp063552y     Document Type: Article
Times cited : (860)

References (121)
  • 13
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    • Henry's law constants
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    • Sander, R. Henry's Law Constants. In NIST Chemistry WebBook; NIST Standard Reference Database Number 69; Linstrom, P. J. Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, June 2005.
    • (2005) NIST Chemistry WebBook
    • Sander, R.1
  • 23
    • 84962415401 scopus 로고
    • Translated from
    • Translated from: Borin, L. L. Zh. Fizi. Khim. 1991, 65, 2517.
    • (1991) Zh. Fizi. Khim. , vol.65 , pp. 2517
    • Borin, L.L.1
  • 26
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    • note
    • 56 calls the entropy of liberation in the liquid-phase solution, and the free energy of solvation is directly related to the solute-solvent coupling.
  • 28
    • 0037139569 scopus 로고    scopus 로고
    • The following papers use Zhan and Dixon's value for the absolute aqueous solvation free energy of the proton to calculate absolute aqueous solvation free energies, acid dissociation constants, or redox potentials: (a) Zhan, C. G.; Dixon, D. A.; Sabri, M. I.; Kim, M. S.; Spencer, P. S. J. Am. Chem. Soc. 2002, 124, 2744.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 2744
    • Zhan, C.G.1    Dixon, D.A.2    Sabri, M.I.3    Kim, M.S.4    Spencer, P.S.5
  • 39
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    • Reference 14
    • (1) Reference 14.
  • 78
    • 33644913509 scopus 로고    scopus 로고
    • Binding energies between ions and molecules, and the thermochemistry of cluster ions
    • NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, March
    • Meot-Ner, M. M.; Lias, S. G. Binding Energies Between Ions and Molecules, and the Thermochemistry of Cluster Ions. In NIST Chemistry WebBook; NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, March 2003.
    • (2003) NIST Chemistry WebBook
    • Meot-Ner, M.M.1    Lias, S.G.2
  • 85
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    • note
    • 40 argue that the electrostatic potential associated with creating a solute cavity in the solvent does not go to zero as the cavity becomes infinitely large. If this is indeed true, then the solvation free energies for even inifinitely large anion-water and cation-water clusters should differ.
  • 91
    • 84962453600 scopus 로고    scopus 로고
    • note
    • 87 lead to a value of -252 kcal/mol for the aqueous solvation free energy of the proton.
  • 97
    • 0002692257 scopus 로고
    • Various experimental and theoretical values for the surface potential of the air-water interface are listed in the following papers: (a) Barraclough, C. G.; McTigue, P. T.; Ng, Y. L. J. Electroanal. Chem. 1992, 329, 9.
    • (1992) J. Electroanal. Chem. , vol.329 , pp. 9
    • Barraclough, C.G.1    McTigue, P.T.2    Ng, Y.L.3
  • 100
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    • Ion energetics data
    • NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, March
    • Lias, S. G.; Bartness, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. Ion Energetics Data. In NIST Chemistry WebBook; NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, March 2003.
    • (2003) NIST Chemistry WebBook
    • Lias, S.G.1    Bartness, J.E.2    Liebman, J.F.3    Holmes, J.L.4    Levin, R.D.5    Mallard, W.G.6
  • 104
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    • Application of continuum solvation models based on a quantum mechanical hamiltonian
    • Cramer, C. J., Truhlar, D. G., Eds.; ACS Symposium Series 568; American Chemical Society: Washington, DC
    • Tomasi, J. Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian. In Structure and Reactivity in Aqueous Solution, Cramer, C. J., Truhlar, D. G., Eds.; ACS Symposium Series 568; American Chemical Society: Washington, DC, 1994; p 10.
    • (1994) Structure and Reactivity in Aqueous Solution , pp. 10
    • Tomasi, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.