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Definition of a multicenter bond index

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Abstract

The tensor character of the first-order density matrix leads to the definition of an MO multicenter bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving “secondary” bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds.

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References

  1. Berthier, G.Int. J. Quantum Chem. 1981,19, 985.

    Google Scholar 

  2. Julg, A.Int. J. Quantum Chem. 1984,26, 709.

    Google Scholar 

  3. Dunitz, J. D.; Seiler, P.J. Am. Chem. Soc. 1983,105, 7056.

    Google Scholar 

  4. Kunze, K. L.; Hall, M. B.J. Am. Chem. Soc. 1987,109, 7617.

    Google Scholar 

  5. Gribov, L. A.; Reichstat, M. M.J. Mol. Struct. (THEOCHEM)1989,183, 121.

    Google Scholar 

  6. Halgren, T. A.; Brown, L. D.; Kleier, D. A.; Lipscomb, W. N.J. Am. Chem. Soc. 1977,99, 6793.

    Google Scholar 

  7. de Giambiagi, M. S.; Giambiagi, M.; Jorge, F. E.Z. Naturforsch. 1984,39a, 1259.

    Google Scholar 

  8. Wiberg, K.Tetrahedron 1968,24, 1083.

    Google Scholar 

  9. Giambiagi, M.; Giambiagi, M. S. de; Grempel, D. R.; Heymann, C. D.J. Chim. Phys. 1975,72, 15.

    Google Scholar 

  10. Armstrong, D. R.; Perkins, P. G.; Stewart, J. J.J. Chem. Soc., Dalton Trans. 1973,838, 2273.

    Google Scholar 

  11. Borisova, N. P.; Semenov, S. G.Vestn. Leningr. Univ. 1973,16, 119.

    Google Scholar 

  12. Chirgwin, B. H.; Coulson, C. A.Proc. Roy. Soc. London 1950,A201, 196.

    Google Scholar 

  13. de Giambiagi, M. S.; Giambiagi, M.; Pitanga, P.Chem. Phys. Lett. 1986,129, 367.

    Google Scholar 

  14. Brillouin, L.Les Tenseurs en Mécanique et en Elasticité. Masson: Paris, 1949.

    Google Scholar 

  15. Trindle, C.J. Am. Chem. Soc. 1969,91, 219.

    Google Scholar 

  16. Sutton, L. E.Tables of Interatomic Distances; Chemical Society: London, 1958.

    Google Scholar 

  17. Harcourt, R. D.J. Am. Chem. Soc.,1978,100, 8060.

    Google Scholar 

  18. Harcourt, R. D.J. Am. Chem. Soc. 1980,102, 5195.

    Google Scholar 

  19. Giambiagi, M.; Giambiagi, M. S. de; Pires, J. M.; Pitanga, P.J. Mol. Struct. (THEOCHEM)1988,180, 223.

    Google Scholar 

  20. Minyaev, R. M.; Pavlov, V. I.J. Mol. Struct. (THEOCHEM)1983,92, 205.

    Google Scholar 

  21. Emsley, J.; Jones, D. J.; Miller, J. M.; Overill, R. E.; Waddilove, R. A.J. Am. Chem. Soc. 1981,103, 24.

    Google Scholar 

  22. Kraemer, W. P.; Diercksen, G. H. F.Chem. Phys. Lett. 1970,5, 463.

    Google Scholar 

  23. Diercksen, G. H. F.; von Niessen, W.; Kraemer, W. P.Theoret. Chim. Acta 1973,31, 205.

    Google Scholar 

  24. Emsley, J.; Hoyte, O. P. A.; Overill, R. E.J. Am. Chem. Soc. 1978,100, 3303.

    Google Scholar 

  25. Roos, B. O.; Kraemer, W. P.; Diercksen, G. H. F.Theoret. Chim. Acta 1976,42, 77.

    Google Scholar 

  26. Yamabe, S.; Kitaura, K.; Nishimoto, K.Theoret. Chim. Acta 1978,47, 111.

    Google Scholar 

  27. Diercksen, G. H. F.; Kraemer, W. P.Chem. Phys. Lett. 1970,6, 419.

    Google Scholar 

  28. Diercksen, G. H. F.Theoret. Chim. Acta 1971,21, 335.

    Google Scholar 

  29. Smith, D. F.J. Mol. Spectrosc. 1959,3, 473.

    Google Scholar 

  30. Paoloni, L. InEnciclopedia Internazionale di Chimica. Pem: Roma, 1972.

    Google Scholar 

  31. Emsley, J.; Hoyte, O. P. A.; Overill, R. E.J. Chem. Soc., Chem. Commun. 1977, 225.

  32. Bouma, W. J.; Radom, L.Chem. Phys. Lett. 1979,64, 216.

    Google Scholar 

  33. Emsley, J.: Overill, R. E.Chem. Phys. Lett. 1979,65, 616.

    Google Scholar 

  34. Flegg, R. H.; Harcourt, R. D.J. Mol. Struct. (THEOCHEM)1988,164, 67.

    Google Scholar 

  35. Hobza, P.; Mulder, F.; Sandorfy, C.J. Am. Chem. Soc. 1982,104, 925.

    Google Scholar 

  36. Mezey, P. G.; Del Re, G.; Otto, P.; Suhai, S.; Ladik, J.Int. J. Quantum Chem. 1982,21, 677.

    Google Scholar 

  37. Pires, J. M.; de Giambiagi, M. S.; Giambiagi, M.,J. Mol. Struct. (THEOCHEM).

  38. Gordon, M. S.; Tallman, D. E.; Monroe, C.; Steinbach, M.; Armbrust, J.J. Am. Chem. Soc. 1975,97, 1326.

    Google Scholar 

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On leave of absence from Inst. de Física, UFBA, 40000 Salvador, BA, Brasil.

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Giambiagi, M., de Giambiagi, M.S. & Mundim, K.C. Definition of a multicenter bond index. Struct Chem 1, 423–427 (1990). https://doi.org/10.1007/BF00671228

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  • DOI: https://doi.org/10.1007/BF00671228

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