ELECTRONIC STRUCTURE AND IONIZATION POTENTIAL OF SEVERAL AROMATIC DERIVATIVES

The iterative extended Hückel method has been applied to benzene and to a series of its fluoro derivatives, and to pyridine. For the latter compound, the charge distribution compares reasonably well with the results of an ab initio treatment, particularly as regards the distribution of the electrons of the orbital associated with the nitrogen lone pair. For the fluorobenzenes, the trend observed experimentally for the variation of the first ionization potential as one moves along the series is rather well accounted for by the calculations. © 1968.