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Volumn 100, Issue 26, 1996, Pages 11165-11174

A continuum solvation model including electrostriction: Application to the anisole hydrolysis reaction in supercritical water

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001699845     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952359t     Document Type: Article
Times cited : (34)

References (64)
  • 3
    • 85033061057 scopus 로고
    • Supercritical Fluids; Squires, T. G., Paulaitis, M. E., Eds.; American Chemical Society: Washington, DC
    • Antal, Jr., M. J.; Brittain, A.; DeAleida, C.; Ramayya, S.; Roy, J. C. In Supercritical Fluids; ACS Symposium Series 329; Squires, T. G., Paulaitis, M. E., Eds.; American Chemical Society: Washington, DC, 1987.
    • (1987) ACS Symposium Series 329
    • Antal Jr., M.J.1    Brittain, A.2    DeAleida, C.3    Ramayya, S.4    Roy, J.C.5
  • 8
    • 85033034908 scopus 로고    scopus 로고
    • US Patent No. 4,543,190, 1985; No. 4,338,199, 1982
    • Modell, M. US Patent No. 4,543,190, 1985; No. 4,338,199, 1982.
    • Modell, M.1
  • 14
    • 85033069701 scopus 로고
    • Structure and Reactivity in Aqueous Solution; Truhlar, D. G., Cramer, C. J., Eds.; American Chemical Society: Washington, DC
    • Tucker, S. C.; Gibbons, E. M. In Structure and Reactivity in Aqueous Solution; ACS Symposium Series; Truhlar, D. G., Cramer, C. J., Eds.; American Chemical Society: Washington, DC, 1994.
    • (1994) ACS Symposium Series
    • Tucker, S.C.1    Gibbons, E.M.2
  • 31
    • 85033047922 scopus 로고    scopus 로고
    • note
    • Numerous approximations for evaluating the nonelectrostatic solvation effects are available; see ref 30. As these contributions are generally much smaller than the electrostatic contributions, we do not consider them here.
  • 33
    • 85033039127 scopus 로고    scopus 로고
    • We use the phrase "solvent density enhancement" to refer to any enhancement, whether it arises from direct, indirect, or both direct and indirect mechanisms
    • We use the phrase "solvent density enhancement" to refer to any enhancement, whether it arises from direct, indirect, or both direct and indirect mechanisms.
  • 35
    • 85033069121 scopus 로고
    • Supercritical Fluids; Squires, T. G., Paulaitis, M. E., Eds.; American Chemical Society: Washington, DC
    • Kim, S.; Johnston, K. P. In Supercritical Fluids; ACS Symposium Series 329; Squires, T. G., Paulaitis, M. E., Eds.; American Chemical Society: Washington, DC, 1987.
    • (1987) ACS Symposium Series 329
    • Kim, S.1    Johnston, K.P.2
  • 50
    • 85033054463 scopus 로고    scopus 로고
    • note
    • Not all of the existing continuum solvation models which handle arbitrary molecule shapes are based on finite grid methods. Some are based on finite element algorithms, while others are Born equation based and build the molecule out of interacting solvated spheres; see refs 29 and 30.
  • 55
  • 56
    • 85033063521 scopus 로고
    • Master's Thesis, Eindhoven
    • Baur, H. L. C. Master's Thesis, Eindhoven, 1991.
    • (1991)
    • Baur, H.L.C.1
  • 63
    • 11644253454 scopus 로고
    • New Theoretical Concepts for Understanding Organic Reactions; Bertrán, J., Csizmadia, I. G., Eds.; Kluwer Academic: Dordrecht
    • For a recent review of multidimensional transition state theory, see: Tucker, S. C.; Truhlar, D. G. In New Theoretical Concepts for Understanding Organic Reactions; NATO ASI Ser. C; Bertrán, J., Csizmadia, I. G., Eds.; Kluwer Academic: Dordrecht, 1989.
    • (1989) NATO ASI Ser. C
    • Tucker, S.C.1    Truhlar, D.G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.