Theoretica chimica acta

, Volume 56, Issue 1, pp 75–87 | Cite as

The effect of substitution on the properties of a chemical group

III. An analysis of the scf description of changes in the C-H groups in monosubstituted ethylenes and acrylonitriles
  • Caterina Ghio
  • Eolo Scrocco
  • Jacopo Tomasi
Original Investigations

Abstract

The differences in the charge distributions of the C-H bonds in monosubstituted ethylenes and acrylonitriles can be fairly well interpreted in terms of classical interactions between the C-H group and the molecular remainder. The position of the C-H bond with respect to the substituent rules the relative importance of direct effects, due to the substituent, with respect to the indirect ones, due to changes in the other groups induced by substitution.

Inspection of the analytical form of the localized Orbitals in the set of molecules under examination indicates that changes in the charge distribution could be approximated by a description based on rigid generalized atomic hybrids.

Key words

Chemical substitution effects Intramolecular interactions 

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References

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    Newton, M. D., Switkes, E., Lipscomb, W. N.: J. Chem. Phys.53, 2645 (1970)Google Scholar

Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Caterina Ghio
    • 1
  • Eolo Scrocco
    • 1
  • Jacopo Tomasi
    • 1
  1. 1.Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R.PisaItaly

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