Theoretica chimica acta

, Volume 34, Issue 2, pp 137–144 | Cite as

INDO Investigation of the halogen N.Q.R. frequencies and 14N nuclear quadrupole coupling constants of halothiophenes and halopyridines

  • V. Galasso
Commentationes

Abstract

The 35Cl, 79Br, and 127I N.Q.R. frequencies of a number of halothiophenes and halopyridines and the 14N nuclear quadrupole coupling constants of halopyridines have been determined in terms of the Kaplansky-Whitehead theory with the INDO MO approximations using a consistent set of atomic parameters derived from SCF Hartree-Fock calculations. The theoretical spectral properties are in satisfactory overall agreement with experiment. This result supports the validity of using the above method to provide reliable predictions of N.Q.R. parameters for heteroaromatic systems.

Key words

N.Q.R. parameters Halothiophenes Halopyridines 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • V. Galasso
    • 1
  1. 1.Istituto di ChimicaUniversità di TriesteTriesteItaly

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