Structure and Bonding Volume 66, 1987, pp 1-25
Date: 10 Jun 2005

Estimation of atomic and group electronegativities

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Abstract

A review of the various methods used for calculating atomic and group electronegativity is given. It is seen that the work falls naturally into two phases or periods. In the first period the emphasis was plasced on finding the proper method to calculate atomic electronegativity values. It was assumed that each element can be assigned one value which would describe its electronegativity under all conditions. Many different scales were introduced during this period. Those which are needed to understand current work are reviewed.

The second period concentrated on elucidating the effects of charge and hybridization on electronegativity. The primary concepts behind this work are: the definition of electronegativity as the rate of change of energy of the atom in the molecule with respect to its charge, and the assumption that the atomic electronegativity values become equalized in the molecule. These, along with assumed dependencies of atomic energy on charge, yielded useful methods for calculating both charge distributions in molecules as well as group electronegativity.

Numerical comparisons are shown for both atomic and group electronegativity scales. It is also shown that one of the major concerns common to both periods is the usefulness of the suggested scale or calculational scheme. This is reflected in the tendency for most approaches to be intuitive and easy to use.