Abstract
A study of pyridine and the pyridinium
cation by the VESCF method is reported. Several different methods of evaluating
core attractions and electron repulsion integrals have been tried to determine
their effect on the resultant energies and orbitals.
Satisfactory results for the π-electron
distribution and molecular dipole moment of pyridine are obtained. Values of
ionization potentials are little better than those given by other theoretical
methods and the variable electronegativity technique does not appear to improve
the theoretical treatment of ultraviolet spectra.
H�ckel MO parameters, evaluated from the
VESCF matrix elements, accord with values found in similar studies of other
heterocycles and also with values of parameters found necessary to account for
the chemical properties of quinoline.
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