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Volumn 17, Issue 2, 1996, Pages 185-190

Solvent effects: 6. A comparison between gas phase and solution acidities

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Indexed keywords


EID: 84962383423     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19960130)17:2<185::AID-JCC6>3.0.CO;2-S     Document Type: Review
Times cited : (93)

References (31)
  • 16
    • 33751155589 scopus 로고    scopus 로고
    • to be published
    • J. Foresman, T. A. Keith, K. B. Wiberg, and M. J. Frisch, to be published. For applications of this model, see K. B. Wiberg, P. R. Rablen, D. J. Rush, and T. A. Keith, J. Am. Chem. Soc., 117, 4261 (1995) (amide rotational barriers) and K. B. Wiberg, T. A. Keith, M. J. Frisch, and M. Murcko, J. Phys. Chem., 99, 9072 (1995) (1,2-dihaloethane gauche/trans ratios).
    • Foresman, J.1    Keith, T.A.2    Wiberg, K.B.3    Frisch, M.J.4
  • 17
    • 0000978794 scopus 로고
    • amide rotational barriers
    • J. Foresman, T. A. Keith, K. B. Wiberg, and M. J. Frisch, to be published. For applications of this model, see K. B. Wiberg, P. R. Rablen, D. J. Rush, and T. A. Keith, J. Am. Chem. Soc., 117, 4261 (1995) (amide rotational barriers) and K. B. Wiberg, T. A. Keith, M. J. Frisch, and M. Murcko, J. Phys. Chem., 99, 9072 (1995) (1,2-dihaloethane gauche/trans ratios).
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 4261
    • Wiberg, K.B.1    Rablen, P.R.2    Rush, D.J.3    Keith, T.A.4
  • 18
    • 33751155589 scopus 로고    scopus 로고
    • 1,2-dihaloethane gauche/trans ratios
    • J. Foresman, T. A. Keith, K. B. Wiberg, and M. J. Frisch, to be published. For applications of this model, see K. B. Wiberg, P. R. Rablen, D. J. Rush, and T. A. Keith, J. Am. Chem. Soc., 117, 4261 (1995) (amide rotational barriers) and K. B. Wiberg, T. A. Keith, M. J. Frisch, and M. Murcko, J. Phys. Chem., 99, 9072 (1995) (1,2-dihaloethane gauche/trans ratios).
    • (1995) J. Phys. Chem. , vol.99 , pp. 9072
    • Wiberg, K.B.1    Keith, T.A.2    Frisch, M.J.3    Murcko, M.4
  • 27
    • 33747754400 scopus 로고
    • The molar volumes were obtained in the course of the calculations
    • R. A. Pierotti, Chem. Rev., 76, 717 (1976). The molar volumes were obtained in the course of the calculations.
    • (1976) Chem. Rev. , vol.76 , pp. 717
    • Pierotti, R.A.1
  • 28
    • 0000835218 scopus 로고
    • Procedures are available for geometry optimization for a spherical cavity [M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Chem. Phys., 114, 523 (1992)] and for an elliptical cavity [ref. 5., D. Rinaldi, J.-L. Rivail, and N. Rguini, J. Comp. Chem., 13, 675 (1992). Cf. V. Dillet, D. Rinaldi, and J.-L. Rivail, J. Phys. Chem., 98, 5034 (1994) for a more general approach]. Recently, a method for calculating analytical gradients for the Tomasi model has been described: R. Cammi and J. Tomasi, J. J. Chem. Phys., 100, 7495 (1994).
    • (1992) J. Chem. Phys. , vol.114 , pp. 523
    • Wong, M.W.1    Wiberg, K.B.2    Frisch, M.J.3
  • 29
    • 84986483890 scopus 로고
    • Procedures are available for geometry optimization for a spherical cavity [M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Chem. Phys., 114, 523 (1992)] and for an elliptical cavity [ref. 5., D. Rinaldi, J.-L. Rivail, and N. Rguini, J. Comp. Chem., 13, 675 (1992). Cf. V. Dillet, D. Rinaldi, and J.-L. Rivail, J. Phys. Chem., 98, 5034 (1994) for a more general approach]. Recently, a method for calculating analytical gradients for the Tomasi model has been described: R. Cammi and J. Tomasi, J. J. Chem. Phys., 100, 7495 (1994).
    • (1992) J. Comp. Chem. , vol.13 , pp. 675
    • Rinaldi, D.1    Rivail, J.-L.2    Rguini, N.3
  • 30
    • 0000506936 scopus 로고
    • for a more general approach
    • Procedures are available for geometry optimization for a spherical cavity [M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Chem. Phys., 114, 523 (1992)] and for an elliptical cavity [ref. 5., D. Rinaldi, J.-L. Rivail, and N. Rguini, J. Comp. Chem., 13, 675 (1992). Cf. V. Dillet, D. Rinaldi, and J.-L. Rivail, J. Phys. Chem., 98, 5034 (1994) for a more general approach]. Recently, a method for calculating analytical gradients for the Tomasi model has been described: R. Cammi and J. Tomasi, J. J. Chem. Phys., 100, 7495 (1994).
    • (1994) J. Phys. Chem. , vol.98 , pp. 5034
    • Dillet, V.1    Rinaldi, D.2    Rivail, J.-L.3
  • 31
    • 84961986849 scopus 로고
    • Procedures are available for geometry optimization for a spherical cavity [M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Chem. Phys., 114, 523 (1992)] and for an elliptical cavity [ref. 5., D. Rinaldi, J.-L. Rivail, and N. Rguini, J. Comp. Chem., 13, 675 (1992). Cf. V. Dillet, D. Rinaldi, and J.-L. Rivail, J. Phys. Chem., 98, 5034 (1994) for a more general approach]. Recently, a method for calculating analytical gradients for the Tomasi model has been described: R. Cammi and J. Tomasi, J. J. Chem. Phys., 100, 7495 (1994).
    • (1994) J. J. Chem. Phys. , vol.100 , pp. 7495
    • Cammi, R.1    Tomasi, J.2


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