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Valence Bond Multistate Approach to Chemical Reactions in Solution

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Solvent Effects and Chemical Reactivity

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 17))

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References

  1. Bianco, R. and Hynes, J. T., (1995), J. Chem. Phys. 102, 7864

    CAS  Google Scholar 

  2. Bianco, R. and Hynes, J. T., (1995), J. Chem. Phys. 102, 7885.

    CAS  Google Scholar 

  3. Bianco, R., Juanos i Timoneda, J., and Hynes, J. T., (1994), J. Phys. Chem. 98, 12103.

    Article  CAS  Google Scholar 

  4. Kim, H. J. and Hynes, J. T., (1990), J. Chem. Phys. 93, 5194, 5211.

    CAS  Google Scholar 

  5. Gehlen, J. N., Chandler, D., Kim, H. J., and Hynes, J. T., (1992), J. Phys. Chem. 96, 1748.

    CAS  Google Scholar 

  6. Kim, H. J. and Hynes, J. T., (1992), J. Chem. Phys. 96, 5088.

    CAS  Google Scholar 

  7. Pross, A. and Shaik, S. S., (1982), Tetrahedron Lett. 23, 5467; (1983), Acc. Chem, Res. 16, 363; Shaik, S. S., (1985), Prog. Phys. Org. Chem. 15, 197; Pross, A., (1985), Adv. Phys. Org. Chem. 21, 99; Sini, G., Shaik, S., and Hiberty, P. C., (1992), J. Chem. Soc. Perkin Trans. 2, 1019; Shaik, S. S., (1994), J. Mol. Liq. 61, 49

    CAS  Google Scholar 

  8. Shaik, S. S., Ioffe, A., Reddy, A. C., and Pross, A., (1994), J. Am. Chem. Soc. 116, 262.

    Article  CAS  Google Scholar 

  9. Shaik, S. S., Schlegel, H. B., and Wolfe, S. (1992) Theoretical Aspects of Physical Organic Chemistry: The S N 2 Mechanism, Wiley, New York, and references therein.

    Google Scholar 

  10. Juanos i Timoneda, J. and Hynes, J. T., (1991), J. Phys. Chem. 95, 10431

    Article  CAS  Google Scholar 

  11. Mathis, J. R., Bianco, R. and Hynes, J. T., (1994), J. Mol. Liq. 61, 81

    Article  CAS  Google Scholar 

  12. Kim, H. J., Bianco, R., Gertner, B. J. and Hynes, J. T., (1993), J. Phys. Chem. 97, 1723.

    CAS  Google Scholar 

  13. Fonseca, T., Kim, H. J. and Hynes, J. T., (1994), J. Photochem. Photobiol. A: Chem. 82, 67; (1994), J. Mol. Liq, 60, 161.

    Article  CAS  Google Scholar 

  14. Gertner, B. J., Ando, K., Bianco, R., and Hynes, J. T., (1994), Chem. Phys. 183, 309.

    Article  CAS  Google Scholar 

  15. Kim, H. J. and Hynes, J. T., (1992), J. Am. Chem. Soc. 114, 10508, 10528; Mathis, J. R., Kim, H. J. and Hynes, J. T., (1993), ibid. 115, 8248; Mathis, J. R. and Hynes, J. T., (1994), J. Phys. Clzem. 98, 5445, 5460.

    CAS  Google Scholar 

  16. Ghio, C., Scrocco, E., and Tomasi, J. in (1976) Environmental Effects on Molecular Structures and Properties, Pullman, B., Ed., Reidel, Dordrecht; Miertus, S., Scrocco, E., and Tomasi, J., (1981), Chem. Phys. 55, 117; Pascual-Ahuir, J. L., Silla, E., Tomasi, J., and Bonaccorsi, R., (1987), J. Comput. Chem. 8, 778; Cammi, R., Olivares del Valle, F. J., and Tomasi, J., (1988), J. Chem. Phys. 122, 63; Aguilar, M. A., Olivares del Valle, F. J., and Tomasi, J., (1993), J. Chem. Phys. 98, 7375; Cammi, R. and Tomasi, J., (1994), J. Chem. Phys. 100, 7495.

    Google Scholar 

  17. Basilevsky, M. V., Chudinov, G. E., and Napolov, D. V., (1993), J. Phys. Chem. 97, 3270.

    Article  CAS  Google Scholar 

  18. Mennucci, B., Bianco, R., Kim, H. J., and Hynes, J. T., Valence Bond State Treatment of the Cl − + CH 3, Cl S N2 Reaction in Solution, in preparation.

    Google Scholar 

  19. Mulliken, R. S., (1952), J. Phys. Chem. 56, 801; (1964), J. Chim. Phys. 20, 20; Coulson, C. A., in (1959) Hydrogen Bonding, Hadži, D. and Thompson, H. W. Eds., Pergamon, London; Bratož, S., (1967), Adv. Quant. Chem. 3, 209; Ilczyszyn, M., Ratajczak, II., and Skowronek, K., (1988), Magn. Reson. Chem. 26, 445; Hasegawa, M., Daiyasu, K., and Yomosa, S., (1970), J. Phys. Soc. Jpn, 28, 275, 1304; Warshel, A., and Russel, S. J., (1986), J. Am. Chem. Soc. 108, 6569.

    CAS  Google Scholar 

  20. Ando, K. and Hynes, J. T. in (1994) Structure and Reactivity in Aqueous Solution, Cramer, C. J. and Truhlar, D. G. Eds., American Chemical Society, Washington, DC, p.143; Ando, K. and Hynes, J. T., Molecular Mechanism of HCI Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations, submitted to J. Phys. Chem.

    Google Scholar 

  21. Beens, H. and Weller, A., (1969), Chem. Phys. Lett. 3, 666; in (1975) Organic Molecular Photophysics, Birks, J.B., Ed., 2nd vol., Wiley, London

    Article  CAS  Google Scholar 

  22. Huron, M. J. and Claverie, P., (1972), J. Phys. Chem. 76, 2123; (1974), ibid. 78, 1853, 1862.

    Article  CAS  Google Scholar 

  23. Newton, M. D., (1973), J. Chem. Phys. 58, 5833; (1975), J. Phys. Chem. 79, 2795.

    CAS  Google Scholar 

  24. Yomosa, S., (1973), J. Phys. Soc. Jpn. 35, 1738; (1974), ibid. 36, 1655; (1978), ibid. 44, 602.

    Article  CAS  Google Scholar 

  25. Tapia, O. and Goscinski, O., (1975), Mol. Phys. 29, 1653; Tapia, O. in Quantum Theory of Chemical Reactions, Daudel, R., Pullman, A., Salem, L., Veillard, A., Eds., (1980) Reidel, Dordrecht; Tapia, O., (1991), J. Mol. Struct. (Theochem.) 226, 59; Constanciel, R. and Tapia, O., (1978), Theor. Chim. Acta 48, 75.

    CAS  Google Scholar 

  26. Rivail, J.-L. and Rinaldi, D., (1976), Chem. Phys. 18, 233; Rivail, J.-L. in (1988) Chemical Reactivity in Liquids, Moreau, M. and Turq, P., Eds., Plenum, New York

    Article  CAS  Google Scholar 

  27. Andres, J. L., Lledos, A., Bertran, J., (1994), Chem. Phys. Lett. 223, 23.

    CAS  Google Scholar 

  28. Furuki, T., Sakurai, M., Inoue, Y., Chûjô, R., and Harata, K., (1992), Chem. Phys. Lett. 188, 584.

    Article  CAS  Google Scholar 

  29. Ã…gren, H. and Mikkelsen, K. V., (1991), J. Mol. Struct. (Theochem.) 234, 425.

    Google Scholar 

  30. Karlstrom, G., (1988), J. Phys. Chem. 92, 1315.

    Google Scholar 

  31. Drummond, M. L. J., (1988), J. Chem. Phys. 88, 5014, 5021.

    CAS  Google Scholar 

  32. Fox, T., Rosch, N., and Zauhar, R. J., (1993), J. Comput. Chem. 14, 253.

    Article  CAS  Google Scholar 

  33. Karelson, M. M. and Zerner, M. C., (1992), J. Phys. Chem. 96, 6949.

    Article  CAS  Google Scholar 

  34. Wong, M. W., Wiberg, K. B., and Frisch, M. J., (1992), J. Am. Chem. Soc. 114, 523, 1645.

    CAS  Google Scholar 

  35. Ford, G. P. and Wang, B., (1992), J. Comput. Chem. 13, 229; Wang, B. and Ford, G. P., (1992), J. Ckem. Phys. 97, 4162

    Article  CAS  Google Scholar 

  36. Young, R. H., (1992), J. Chem. Phys. 97, 8261.

    Article  CAS  Google Scholar 

  37. Truhlar, D. G., Schenter, G. K., and Garrett, B. C., (1993), J. Chem. Phys. 98, 5756; Cramer, C. J. and Truhlar, D. G. in Reviews in Computational Chemistry, vol. 6, Lipkowitz, K. B. and Boyd, D. B., Eds., VCH Publishers, New York, in press; (1992), J. Am. Chem. Soc. 113, 8305, 8552; (1992), Science 256, 213.

    CAS  Google Scholar 

  38. Klopman, G. and Andreozzi, P., (1980), Theor. Chim. Acta 55, 77.

    Article  CAS  Google Scholar 

  39. Kihara, T. and Jhon, M. S., (1970), Chem. Phys. Lett. 7, 559.

    Article  CAS  Google Scholar 

  40. Germer, H. A., (1974), Theor. Chim. Acta 34, 145; (1974), ibid. 35, 273.

    Article  CAS  Google Scholar 

  41. Miertus, S., Frecer, V., and Majekova, M., (1988), J. Mol. Struct, (Theochem.) 179, 353; Frecer, V., Majekova, M., and Miertus, S., (1989), ibid. 183, 403.

    Article  Google Scholar 

  42. Rashin, A. A., (1990), J. Phys. Chem. 94, 1725.

    Article  CAS  Google Scholar 

  43. Rzepa, H. S. and Yi, M. Y., (1991), J, Chem. Soc. Perkin Trans. 2, 531.

    Google Scholar 

  44. Rauhut, G., Clark, T., and Steinke, T., (1993), J. Am. Chem. Soc. 115, 9174.

    CAS  Google Scholar 

  45. Basilevsky, M. V. and Chudinov, G. E., (1992), Chem. Phys. 157, 327, 345; Chudinov, G. E., Napolov, D. V., and Basilevsky, M. V., (1992), ibid. 160, 41.

    Google Scholar 

  46. Tomasi, J. and Persico, M., (1994), Chem. Rev. 94, 2027.

    Article  CAS  Google Scholar 

  47. Hylton-McCreery, J., Christoffersen, R. E. and Hall, G. G., (1976), J. Am. Chem. Soc. 98, 7191, 7198.

    Google Scholar 

  48. Thole, B. P. and van Duijnen, P. T., (1980), Theor. Chim. Acta 55, 307

    Article  CAS  Google Scholar 

  49. See e.g. McWeeny, R., (1989) Methods of Molecular Quantum Mechanics, 2nd Ed., Academic Press, San Diego.

    Google Scholar 

  50. Sidis, V., (1992), Adv. Chem. Phys. 82, 73.

    CAS  Google Scholar 

  51. Ellison, F. O., (1963), J. Am. Chem. Soc. 85, 3540.

    CAS  Google Scholar 

  52. Zeiri, Y. and Shapiro, M., (1978), Chem. Phys. 31, 217; Shapiro, M. and Zeiri, Y., (1979), J. Chem. Phys. 70, 5264; Zeiri, Y. and Shapiro, M., (1981), ibid. 75, 1170.

    Article  CAS  Google Scholar 

  53. Persico, M., in Spectral Line Shapes, Vol.3, Rostas, F., Ed., (1985) de Gruyter, Berlin, p. 587; Cimiraglia, R., Malrieu, J.-P., Persico, M., and Spiegelmann, F., (1985), J. Phys. B: At. Mol. Phys. 18, 3073.

    Google Scholar 

  54. Ruedenberg, K. and Atchity, G. J., (1993), J. Chem. Phys. 99, 3790, 3799.

    Article  Google Scholar 

  55. Pacher, T., Cederbaum, L. S., and Köppel, H., (1993), Adv. Chem. Phys. 84, 293.

    CAS  Google Scholar 

  56. Bernardi, F. and Robb, M. A., (1987), Adv. Chem. Phys. 67, 155.

    CAS  Google Scholar 

  57. Cooper, D. L., Gerratt, J., and Raimondi, M., (1987), Adv. Chem. Phys. 67, 319.

    Google Scholar 

  58. Reed, A. E., Curtis, L. A., and Weinhold, F. A., (1988), Chem. Rev. 88, 899.

    Article  CAS  Google Scholar 

  59. Basilevsky, M. V., Chudinov, G. E., and Newton, M. D., (1994), Chem. Phys. 179, 263.

    Article  CAS  Google Scholar 

  60. Grasselli, J. G. and Ritchey, W. M., Eds., (1975) Atlas of Spectral Data and Physical Constants For Organic Compounds, 2nd Ed., The Chemical Rubber Co., Cleveland.

    Google Scholar 

  61. See, for instance, the option for a self consistent reaction field in the popular quantum chemistry set of programs GAMESS by Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S. J., and Windus, T. L., together with Dupuis, M., Montgomery, J. A., (1993), J. Comput. Chem. 14, 1347.

    Google Scholar 

  62. For a review, see Newton, M. D. and Sutin, N., (1984), Ann. Rev. Phys. Chem. 35, 437.

    Article  CAS  Google Scholar 

  63. Papanikolas, J. M., Vorsa, V., Nadal, M. E., Campagnola, P. J., Gord, J. R., and Lineberger, W. C., (1992), J. Chem. Phys. 97, 7002.

    Article  CAS  Google Scholar 

  64. Kliner, D. A. V., Alfano, J. C., and Barbara, P. F., (1993), J. Chem. Phys. 98, 5375.

    Article  CAS  Google Scholar 

  65. U., Banin, A., Waldman, and S., Ruhman, (1992), J. Chem. Phys. 96, 2416; U., Banin and S., Ruhman, (1993), ibid. 98, 4391; (1993), ibid. 99, 9318; U., Banin, R., Kosloff, and S., Ruhman, (1994), Chem. Phys. 183, 289.

    Article  CAS  Google Scholar 

  66. L., Perera and F. G., Amar, (1989), J. Phys. Chem. 90, 7354; F. G., Amar and L., Perera, (1991), Z. Phys. D 20, 173.

    CAS  Google Scholar 

  67. Papanikolas, J. M., Maslen, P. E., and Parson, R., (1995), J. Chem. Phys. 102, 2452.

    Article  CAS  Google Scholar 

  68. Benjamin, I., Barbara, P. F., Gertner, B. J., and Hynes, J. T., (1995), J. Phys. Chem. 99, 7557.

    Article  CAS  Google Scholar 

  69. Bianco, R. and Hynes, J. T., unpublished.

    Google Scholar 

  70. Lee, S. and Hynes, J. T., (1988), J. Chem. Phys. 88, 6853, 6863.

    CAS  Google Scholar 

  71. See, for example Chandrasekhar, J., Smith, S. F. and Jorgensen, W. L., (1985), J. Am. Chem. Soc. 107, 154.

    CAS  Google Scholar 

  72. Borgis, D. and Hynes, J. T., (1993), Chem. Phys. 170, 315; Kim, H. J., to be submitted; Kim, H. J., Lee, S., Gertner, B. J., Mathis, J. R., and Hynes, J. T., to be submitted; see also [10].

    Article  CAS  Google Scholar 

  73. Fukui, K., (1970), J. Phys. Chem. 74, 4161; (1981), Acc. Chem. Res. 14, 363.

    Article  CAS  Google Scholar 

  74. Gertner, B. J., Whitnell, R. M., Wilson, K. R., and Hynes, J. T., (1991), J. Am. Chem. Soc. 113, 74.

    Article  CAS  Google Scholar 

  75. Grote, R. F. and Hynes, J. T., (1980), J. Chem. Phys. 76, 2715; Bergsma, J. P., Reimers, J. R., Wilson, K. R., and Hynes, J. T., (1986), ibid. 85, 5625; Bergsma, J. P., Gertner, B. J., Wilson, K. R., and Hynes, J. T., (1987), ibid. 86, 1356; Gertner, B. J., Bergsma, J. P., Wilson, K. R., Lee, S., and Hynes, J. T., (1987), ibid. 86, 1377; Gertner, B. J., Wilson, K. R., and Hynes, J. T., (1989), ibid. 90, 3537; Keirstead, W. P., Wilson, K. R., and Hynes, J. T., (1991), ibid. 95, 5256; Zhu, S. B., Lee, J., and Robinson, G. W., (1988), ibid. 92, 2401; Berne, B. J., Borkovec, M., and Straub, J. E., (1988), ibid. 92, 3711; Roux, B. and Karplus, M., (1991), ibid. 95, 4845; Tucker, S. and Truhlar, D., (1990), J. Am. Chem. Soc. 112, 3347; Smith, B. B., Staib, A., and Hynes, J. T., (1993), Chem. Phys. 176, 521; Staib, A., Borgis, D., and Hynes, J. T., (1995), J. Chem. Phys. 102, 2487.

    Google Scholar 

  76. Ciccotti, G., Ferrario, M., Hynes, J. T., and Kapral, R., (1990), J. Chem. Phys. 93, 7137; Rey, R. and Guárdia, E., (1992), J. Phys. Chem. 96, 4712; Zichi, D. A., Ciccotti, G., Hynes, J. T., and Ferrario, M., (1989), J. Phys. Chem. 93, 2184; Fonseca, T. and Ladanyi, B. M., in (1994) Ultrafast Reaction Dynamics and Solvent Effects: Experimental and Theoretical Aspects, Gauduel, Y. and Rossky, P. J., Eds., AIP Press, New York, p.380.

    Article  CAS  Google Scholar 

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  1. Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO, 80309-0215, USA

    Roberto Bianco & James T. Bynes

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  1. Roberto Bianco
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  1. Department of Physical Chemistry, University of Uppsala, Uppsala, Sweden

    Orlando Tapia

  2. Department of Physical Chemistry, Universitat Autónoma de Barcelona, Bellaterra, Barcelona, Spain

    Juan Bertrán

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Bianco, R., Bynes, J.T. (2002). Valence Bond Multistate Approach to Chemical Reactions in Solution. In: Tapia, O., Bertrán, J. (eds) Solvent Effects and Chemical Reactivity. Understanding Chemical Reactivity, vol 17. Springer, Dordrecht. https://doi.org/10.1007/0-306-46931-6_6

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  • DOI: https://doi.org/10.1007/0-306-46931-6_6

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