A Modified Population Analysis

  • Sándor Fliszár


The comparison of quantum mechanical charge distributions with their “inductive” counterparts, f(n, q C ° ), reveals a strong common point relating theoretical charges derived in a variety of different manners. Indeed, although theoretically deduced results cover a wide spectrum of numeral values (ranging from C+-H- to C--H+ situations) supposedly describing net charges of selected atoms, each individual theoretical method yields a set of results reflecting the customary inductive effects of alkyl groups in a quite consistent fashion. In short, the set of “inductive” charges f(n, q C ° ), represents a summary of sets of theoretical results. Of course, the n and q C ° values to be used for reproducing theoretical charges differ from case to case (Table 2.9). This situation now raises the following questions.


Alkyl Group Charge Distribution Inductive Effect Theoretical Method Atomic Charge 
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  1. 1.
    S. Fliszár, G. Kean, and R. Macaulay, J. Am. Chem. Soc, 96, 4353 (1974).CrossRefGoogle Scholar
  2. 2.
    S. Fliszár, A. Goursot, and H. Dugas, J. Am. Chem. Soc., 96, 4358 (1974).CrossRefGoogle Scholar
  3. 3.
    R. Roberge and S. Fliszár, Can. J. Chem., 53, 2400 (1975).CrossRefGoogle Scholar
  4. 4.
    G. Kean and S. Fliszár, Can. J. Chem., 52, 2772 (1974).CrossRefGoogle Scholar
  5. 5.
    S. Fliszár and J. Sygusch, Can. J. Chem., 51, 991 (1973).CrossRefGoogle Scholar
  6. 6.
    J.R. Hoyland, J. Chem. Phys., 50, 473 (1969).CrossRefGoogle Scholar
  7. 7.
    J.M. André, P. Degand, and G. Leroy, Bull. Soc Chim. Belg., 80, 585 (1971).CrossRefGoogle Scholar
  8. 8.
    D.R. Salahub and C. Sándorfy, Theor. Chim. Acta, 20, 227 (1971).CrossRefGoogle Scholar
  9. 9.
    S. Katagiri and C. Sándorfy, Theor. Chim. Acta, 4, 203 (1966).CrossRefGoogle Scholar
  10. 10.
    R. Hoffmann, J. Chem. Phys., 39, 1397 (1963).CrossRefGoogle Scholar
  11. 11.
    H. Henry and S. Fliszár, Can. J. Chem., 52, 3799 (1974).CrossRefGoogle Scholar
  12. 12.
    S. Fliszár, J. Am. Chem. Soc., 102, 6946 (1980).CrossRefGoogle Scholar
  13. 13.
    A.E. Foti, V.H. Smith, and S. Fliszár, J. Mol. Struct., 68, 227 (1980).CrossRefGoogle Scholar
  14. 14.
    S. Fliszár, Can. J. Chem., 54, 2839 (1976).CrossRefGoogle Scholar
  15. 15.
    R.S. Mulliken and C.C. Roothaan, Chem. Rev., 41, 219 (1947).PubMedCrossRefGoogle Scholar
  16. 16.
    A. Julg, J. Chim. Phys., 53, 548 (1956).Google Scholar
  17. 17.
    R.F.W. Bader and H.J.T. Preston, Theor. Chim. Acta, 17, 384 (1970).CrossRefGoogle Scholar
  18. 18.
    K. Jug, Theor. Chim. Acta, 31, 63 (1973);CrossRefGoogle Scholar
  19. 18a.
    ibid., 39, 301 (1975).CrossRefGoogle Scholar
  20. 19.
    K.B. Wiberg and J.J. Wendoloski, J. Comput. Chem., 2, 53 (1981).CrossRefGoogle Scholar
  21. 20.
    M.S. Gordon and W. England, J. Am. Chem. Soc., 94, 5168 (1972);CrossRefGoogle Scholar
  22. 20a.
    R.H. Pritchard and C.W. Kern, J. Am. Chem. Soc., 91, 1631 (1969).CrossRefGoogle Scholar
  23. 21.
    M.-T. Béraldin, E. Vauthier, and S. Fliszár, Can. J. Chem., 60, 106 (1982).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag New York Inc. 1983

Authors and Affiliations

  • Sándor Fliszár
    • 1
  1. 1.Département de chimie, Faculté des arts et des sciencesUniversité de MontréalMontréalCanada

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