Skip to main content
SpringerLink
Log in

Solute-Solvent Interactions from QM SCRF Methods

Analysis of Group Contributions to Solvation

  • Chapter
Fundamental World of Quantum Chemistry

  • 470 Accesses

Abstract

Quantum mechanical (QM) methods have become a very powerful tool to gain detailed insight into chemical structure and reactivity [1–3]. The fascinating evolution of these methods in the last decades has impelled quantum chemistry to approach the limit of “experimental” accuracy in the gas phase. However, the understanding of the structure, energetic and chemical reactivity of molecules in solution is still a challenging task, which demands a close collaborative effort between experimental techniques and theoretical methods [4–12].

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 299.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 379.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 379.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Curtiss, L. A.; Redfern, P. C.; Frurip, D. J. In Reviews in Computational Chemistry. Lipkowitz, K. B.; Boyd, D. B. (Eds.), Vol. 15. Wiley: New York, 2000, p. 147.

    Chapter  Google Scholar 

  2. Chalasinski, G.; Szczesniak, M. M. Chem. Rev. 2000, 100, 4227.

    Article  CAS  Google Scholar 

  3. Langhoff, S. R. (Ed.). Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Kluwer: Dordrecht, 1995.

    Google Scholar 

  4. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions. Wiley: New York, 1991.

    Google Scholar 

  5. van Gunsteren, W. F.; Luque, F. J.; Timms, D.; Torda, A. E. Annu. Rev. Biophys. Biomol. Struct. 1994, 23, 847.

    Article  Google Scholar 

  6. Structure and Reactivity in Aqueous Solution. Cramer, C. J.; Truhlar, D. G. Eds. ACS Symposium Series 568; American Chemical Society: Washington. D.C., 1994.

    Google Scholar 

  7. Kollman, P. A. Acc. Chem. Res. 1996, 29, 461.

    Article  CAS  Google Scholar 

  8. Gao, J. Acc. Chem. Res. 1996, 29, 298.

    Article  CAS  Google Scholar 

  9. Solvent Effects and Chemical Reactivity. Tapia, O.; Bertrán, J. Eds.; Kluwer: Dordrecht, 1996.

    Google Scholar 

  10. Ruiz-López, M. F.; Rivail, J. L. In Encyclopedia of Computational Chemistry. Schleyer, P. v. R.. Ed.; Wiley: New York. 1998; Vol. 1, p. 437.

    Google Scholar 

  11. Monard, G.; Merz, K. M. Acc. Chem. Res. 1999, 32, 904.

    Article  CAS  Google Scholar 

  12. Orozco, M.; Luque, F. J. Chem. Rev. 2000, 100, 4187.

    Article  CAS  Google Scholar 

  13. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.

    Article  CAS  Google Scholar 

  14. Rivail, J. L.; Rinaldi, D. In Computational Chemistry. Reviews of Current Trends. Leszczynski, J. Ed.; World Scientific: Singapore. 1995, p. 139.

    Google Scholar 

  15. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.

    Article  CAS  Google Scholar 

  16. Luque, F. J.; Curutchet, C.; Muñoz-Muriedas, J.; Bidon-Chanal, A.; Soteras, I.; Morreale, A.; Gelpí, J. L.; Orozco, M. Phys. Chem. Chem. Phys. 2003, 5, 3827.

    Article  Google Scholar 

  17. Mestres, J.; Solà, M.; Carbó, R.; Luque, F. J.; Orozco, M. J. Phys. Chem. 1996, 100, 606.

    Article  CAS  Google Scholar 

  18. Tomasi, J.; Cammi, R.; Mennucci, B. Int. J. Quantum Chem. 1999, 75, 783.

    Article  CAS  Google Scholar 

  19. Tomasi, J.; Cammi, R.; Mennucci, B.; Cappelli, C.; Corni, S. Phys. Chem. Chem. Phys. 2002, 4, 5967.

    Article  Google Scholar 

  20. Rinaldi, D.; Ruiz-López, M. F.; Rivail, J. L. J. Chem. Phys. 1983, 78, 834.

    Article  CAS  Google Scholar 

  21. Tuñón, I.; Ruiz-López, M. F.; Rinaldi, D.; Bertrán, J. J. Comput. Chem. 1996, 17, 148.

    Article  Google Scholar 

  22. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1996, 61, 8720.

    Article  CAS  Google Scholar 

  23. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 2061

    Article  CAS  Google Scholar 

  24. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.

    Article  CAS  Google Scholar 

  25. Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074.

    Article  CAS  Google Scholar 

  26. Curutchet, C.; Orozco, M.; Luque, F. J. J. Comput. Chem. 2001, 22, 1180.

    Article  CAS  Google Scholar 

  27. Hine, J.; Mookerjee, P. K. J. Org. Chem. 1975, 40, 292.

    Article  CAS  Google Scholar 

  28. Guthrie, J. P. Can. J. Chem. 1977, 55, 3700.

    Article  CAS  Google Scholar 

  29. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Solut. Chem. 1981, 10, 563.

    Article  CAS  Google Scholar 

  30. Martin, Y.C. Quantitative Drug Design. A Critical Introduction. Marcel Dekker. New York, 1978.

    Google Scholar 

  31. Horvath, A.L. Molecular Design. Elsevier. Amsterdam, 1992

    Google Scholar 

  32. Hansch, C.; Leo, A. Exploring QSAR: Fundaments and Applications in Chemistry and Biology. American Chemical Society. Washington DC., 1995.

    Google Scholar 

  33. Leo, A.; Hansch, C.; Elkins, D. Chem.Rev. 1971, 71, 525.

    Article  CAS  Google Scholar 

  34. Hansch, C.; Leo, A. Substituents Constants for Correlation Analysis in Chemistry and Biology. John Wiley and Sons. New York, 1979.

    Google Scholar 

  35. Rekker, R.F. The hydrophobic fragmental constant. Elsevier. New York, 1977.

    Google Scholar 

  36. Wang, R.; Fu, Y.; Lai, L. J. Chem. Inf. Comput. Sci. 1997, 37, 615.

    Article  CAS  Google Scholar 

  37. Ghose, A. K.; Viswanadhan, V. N.; Wendolowski, J. J. J. Phys. Chem. A 1998, 102, 3762.

    Google Scholar 

  38. Viswanadhan, V. N.; Ghose, A. K.; Singh, U. C.; Wendoloski, J. J. Chem. Inf. Comput. Sci. 1999, 39, 405.

    Article  CAS  Google Scholar 

  39. Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1992, 74, 198.

    Google Scholar 

  40. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B. 1998, 102, 3257.

    Article  CAS  Google Scholar 

  41. Luque, F. J.; Barril, X.; Orozco, M. J. Comput.-Aided Mol. Des. 1999, 13, 139.

    Article  CAS  Google Scholar 

  42. Muñoz, J.; Barril, X.; Hernández, B.; Orozco, M.; Luque, F. J. J. Comput. Chem. 2002. 23, 554.

    Article  Google Scholar 

  43. Pierotti, R.A. Chem. Rev. 1976, 76, 717.

    Article  CAS  Google Scholar 

  44. Claverie, P. In Intermolecular Interactions: From Diatomics to Biomolecules. Pullman, B. (ed.) Wiley: Chichester, 1978.

    Google Scholar 

  45. Luque, F. J.; Zhang, Y.; Aleman, C.; Bachs, M.; Gao, J.; Orozco, M. J. Phys. Chem. 1996, 100, 4269.

    Article  CAS  Google Scholar 

  46. Luque, F. J.; Alemán, C.; Bachs, M.; Orozco, M. J. Comput. Chem. 1996, 17, 806.

    Article  CAS  Google Scholar 

  47. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.

    Article  CAS  Google Scholar 

  48. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.

    Article  CAS  Google Scholar 

  49. Luque, F. J.; Bofill, J. M.; Orozco, M. J. Chem. Phys. 1995, 103, 10183.

    Article  CAS  Google Scholar 

  50. Angyán, J. G. J Chem. Phys. 1997, 107, 1291

    Article  Google Scholar 

  51. Luque, F. J.; Bofill, J. M.; Orozco, M. J. Chem. Phys. 1997, 107, 1293.

    Article  CAS  Google Scholar 

  52. Luque, F. J.; Orozco, M. J. Phys.Chem. 1997, 101, 5573.

    CAS  Google Scholar 

  53. Orozco, M.; Roca, R.; Alemán, C.; Busquets, M. A.; López, J. M.; Luque, F. J. J. Mol. Struct (THEOCHEM) 1999, 371, 269.

    Article  Google Scholar 

  54. Colominas, C.; Luque, F. J.; Orozco, M. J. Comput.Chem. 1999, 20, 665.

    Article  CAS  Google Scholar 

  55. Orozco, M.; Luque, F. J. Chemical Physics Letters 1997, 265, 473.

    Article  CAS  Google Scholar 

  56. Mennucci, B. ; Tomasi, J. J. Chem. Phys. 1997, 106, 5151.

    Article  CAS  Google Scholar 

  57. Cossi, M. ; Mennucci, B. ; Pitarch, J. J. Comput. Chem. 1998, 8, 833.

    Article  Google Scholar 

  58. Chipman, D. J. Chem. Phys. 2000, 112, 5558.

    Article  CAS  Google Scholar 

  59. Curutchet, C.; Bidon-Chanal, A.; Orozco, M.; Luque, F. J. Chem. Phys. Letters, in press.

    Google Scholar 

  60. Soteras, I.; Morreale, A.; López, J. M.; Orozco, M.; Luque, F. J. Br. J. Phys. in press

    Google Scholar 

  61. Curutchet, C.; Salichs, A.; Barril, X.; Orozco, M.; Luque, F. J. J. Comput. Chem. 2003, 24, 32.

    Article  CAS  Google Scholar 

  62. Morreale, A.; Gelpí, J. L.; Luque, F. J.; Orozco, M. J. Comput. Chem. 2003, 24, 1610.

    Article  CAS  Google Scholar 

  63. Manhold, R.; Dross, K. Quant. Struct. Act. Relat. 1996, 15, 403.

    Google Scholar 

  64. Manhold, R.; Cruciani, G.; Dross, K.; Rekker, R. J. Comput.-Aided Mol. Des. 1998, 12, 573.

    Article  Google Scholar 

  65. Manhold, R.; van de Waterbeemd, H. J. Comput.-Aided Mol. Des. 2001, 15, 337.

    Article  Google Scholar 

  66. Barril, X.; Muñoz, J.; Luque, F. J.; Orozco, M. Phys. Chem. Chem. Phys. 2000, 2, 4897.

    Article  CAS  Google Scholar 

  67. Muñoz, J.; Barril, X.; Luque, F. J.; Gelpi, J. L.; Orozco, M. In Fundamentals of Molecular Similarity: Carbó-Dorca, R., Girones, X., Mezey, P.G. Eds.; Kluwer Academic/ Plenum Publishers: New York. 2001, p 143.

    Google Scholar 

  68. Carbó, R.; Leyda, L.; Arnau, M. Int. J. Quantum Chem. 1980, 17, 1185.

    Article  Google Scholar 

  69. Benson, S. W. ; Cruickshank, F. R. ; Golden, D. M. ; Haugen, G. R. ; O’Neal, A. S. ; Rodgers, A. S. ; Shaw, R. ; Wlash, R. Chem. Rev. 1969, 69, 279.

    Article  CAS  Google Scholar 

  70. Reitz, D. B.; Isakson, P. C. Curr. Pharm. Des. 1995, 1, 211.

    CAS  Google Scholar 

  71. Chavatte, P.; Yours, S.; Marot, C.; Baurin, N.; Lesieur, D. J. Med. Chem. 2001, 44, 3223.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Avgda Diagonal 643, Barcelona, 08028, Spain

    F. Javier Luque, Axel Bidon-Chanal, Jordi Muñoz-Muriedas, Ignacio Soteras & Carles Curutchet

  2. Molecular Modelling and Bioinformatic Unit, Institut de Recerca Biomèdica, Parc Científic de Barcelona, Josep Samitier 1-5, Barcelona, 08028, Spain

    Antonio Morreale & Modesto Orozco

  3. Departament de Bioquímica i Biologia Molecular, Universitat de Barcelona, Martí i Franquès 1, Barcelona, 08028, Spain

    Modesto Orozco

Authors
  1. F. Javier Luque
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Axel Bidon-Chanal
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jordi Muñoz-Muriedas
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Ignacio Soteras
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Carles Curutchet
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Antonio Morreale
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Modesto Orozco
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  2. Bogoliubov Institute for Theoretical Physics, Kiev, Ukraine

    Eugene S. Kryachko

  3. University of Leuven, Leuven, Belgium

    Eugene S. Kryachko

Rights and permissions

Reprints and permissions

Copyright information

© 2004 Springer Science+Business Media Dordrecht

About this chapter

Cite this chapter

Luque, F.J. et al. (2004). Solute-Solvent Interactions from QM SCRF Methods. In: Brändas, E.J., Kryachko, E.S. (eds) Fundamental World of Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0448-9_20

Download citation

  • DOI: https://doi.org/10.1007/978-94-017-0448-9_20

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-6687-9

  • Online ISBN: 978-94-017-0448-9

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation