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The pseudo-π method examined for the computation of multicenter aromaticity indices

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This paper examines the applicability of the so-called pseudo-π method for the calculation of multicenter indices. The pseudo-π method allows for substantial reductions in required computer time, without significant loss of chemical insight. It is found to be a good alternative for the Hückel MO approach and the full ab initio approach involving large basis sets.

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References

  1. Krygowski T.M, Cyranski M.K, Czarnocki Z., Häfelinger G., Katritzky A.R, (2000). Tetrahedron 56: 1783–1976

    Article  CAS  Google Scholar 

  2. Schleyer P.v.R. (eds), (2001). Chem. Rev. 101: 1115–1566

  3. Schleyer P.v.R. (eds) (2005). Chem. Rev. 105: 3433–3947

  4. Bultinck P., Ponec R., Van Damme S., (2005). J. Phys. Org. Chem. 18: 706–718

    Article  CAS  Google Scholar 

  5. Bultinck P., R. Ponec, A. Gallegos, S. Fias, S. Van Damme and R. Carbó-Dorca, Croat. Chem. Acta (2006, in press). Published online: DOI 10.1002/jcc.20491.

  6. P. Bultinck, R. Ponec and R. Carbó-Dorca, J. Comput. Chem. (2006, in press). Published online: DOI 10.1002/jcc.20419.

  7. Bultinck P., Rafat M., Ponec R., Van Gheluwe B., Carbó-Dorca R., Popelier P., (2006). J. Phys. Chem. A 110: 7642–7648

    Article  CAS  Google Scholar 

  8. Ponec R., Bultinck P., Gallegos A., (2005). J. Phys. Chem. A 109: 6606–6609

    Article  CAS  Google Scholar 

  9. Poater J., Fradera X., Duran M., Solà M., (2003). Chem. Eur. J. 9: 400–406

    Article  CAS  Google Scholar 

  10. Poater J., Duran M., Solà M., Silvi B., (2005). Chem. Rev. 105: 3911–3947

    Article  CAS  Google Scholar 

  11. P. Bultinck, S. Fias and R. Ponec, Chem. Eur. J. (2006, in press). Published online: DOI 10.1002/chem.600541.

  12. Fowler P.W, Steiner E., (2002). Chem. Phys. Lett. 364: 259–266

    Article  CAS  Google Scholar 

  13. London F., (1937). J. Phys. Radium 8, 397–409

    Article  CAS  Google Scholar 

  14. Paoloni L., De Giambiagi M.S., Giambiagi M., (1969). Atti Soc Nat matematici Modena 100: 89–105

    CAS  Google Scholar 

  15. Monaco G., Viglione R.G, Zanasi R., Fowler P.W, (2006). J. Phys. Chem. A 110: 7447–7452

    Article  CAS  Google Scholar 

  16. Fowler P.W, Havenith R.W.A., Jenneskens L.W, Soncini A. and Steiner E., Chem. Comm. (2001) 2386–2387

  17. Hill J.G, Karadakov P.B., Cooper D.L, (2006). Mol. Phys. 104: 677–680

    Article  CAS  Google Scholar 

  18. Matito E., Duran M., Sola M., (2005). J. Chem. Phys. 122: 014109

    Article  Google Scholar 

  19. Portella G., Poater J., Bofill J.M, Alemany P.. Solà M., (2005). J. Org. Chem. 70: 2509–2521

    Article  CAS  Google Scholar 

  20. Poater J., Bofill J.M, Alemany P., Solà M., (2005). J. Phys. Chem. A 109: 10629–10632

    Article  CAS  Google Scholar 

  21. Aihara J., (2006). J. Am. Chem. Soc. 128: 2873–2879

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, 9000, Gent, Belgium

    Patrick Bultinck

  2. Departamento de Química Física, Facultade de Química, Universidade de Vigo, 36310, Vigo, Galicia, Spain

    Marcos Mandado & Ricardo Mosquera

Authors
  1. Patrick Bultinck
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  2. Marcos Mandado
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  3. Ricardo Mosquera
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Correspondence to Patrick Bultinck.

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Bultinck, P., Mandado, M. & Mosquera, R. The pseudo-π method examined for the computation of multicenter aromaticity indices. J Math Chem 43, 111–118 (2008). https://doi.org/10.1007/s10910-006-9184-8

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  • DOI: https://doi.org/10.1007/s10910-006-9184-8

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