Ab initio evaluation of bond orders and valence numbers in some substituted benzenes

Abstract

Mayer's definition of bond order and valence number of an atom in a molecule in the ab initio SCF theory have been applied to calculate bond orders and valence numbers using different ab initio methods for some fluorobenzenes. The results have been discussed in the light of Mulliken population analysis. The traditional view that the valency of an atom is directly related to the atomic charge is found to be invalid in the present ab initio calculations.