Bond Localization Energy. I. Definition, Methods of Computation, and Relation to Bond Order

Abstract

A new quantity-the bond localization energy-which has some advantages in the theoretical discussion of the chemical reactivities of various bonds, is introduced. Its relationship to the activated complex is indicated. It is shown to be expressible in terms of the resonance energies of certain molecules related to the molecule being considered. The various methods available for computing resonance energies by the LCAO method are outlined and some of these are used to derive numerical values for the localization energies of particular bonds. The relationship between bond localization energy and mobile order is investigated, and the significance of the relations thus found is indicated.