Simple Molecular Orbital Treatment of Conjugation in Chlorobenzene

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Abstract
Simple molecular orbital theory, with inclusion of overlap, has been used to calculate the electron distribution and energy levels in chlorobenzene. Spectroscopic parameters were used, supplemented by the value of βCCl previously obtained from quadrupole coupling data for vinyl chloride. Resonance dipole moments were also calculated for chlorobenzene and vinyl chloride. The results are in reasonable agreement with the observed dipole moment decreases and ionization potential shifts, assuming these to be chiefly brought about by conjugation.

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