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

Journal of Computational Chemistry

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

  Wiberg, Kenneth B ^a   Castejon, Henry ^a   Keith, Todd A ^b  

^a YALE UNIVERSITY   (United States)

^b Lorentzian Incorporated   (United States)

Author keywords

[No Author keywords available]

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

References (31)

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18. 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).
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27. R. A. Pierotti, Chem. Rev., 76, 717 (1976). The molar volumes were obtained in the course of the calculations.
28. 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).
29. 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).
30. 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).
31. 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).