Electronegativity Equalization Principle Research Articles

Orbital Electronegativities in Molecules and Ionic Character in Molecular Complexes

Abstract The orbital electronegativities in the nine aromatic hydrocarbons were estimated on the basis of the ionization potentials and the appearance potentials of the doubly-charged ions. Then, by applying the principle of electronegativity equalization to molecular complexes, the orbital electronegativities in typical electron acceptors were evaluated. The ionic character in single and crystal complexes were discussed in terms of the electronegativities of the component molecules. Consideration of neither the ionization potential of the donor molecule, the electron affinity of the acceptor molecule, nor the orbital electronegativities appeared to be enough to define the ionic character in a complex.

Bond energies

A new method of estimating bond energies is applied to 115 gaseous, liquid, and solid compounds with generally good agreement between experimental and calculated values. The method depends in some applications on evaluation of homonuclear single covalent bond energies not experimentally measurable; a means of such evaluation for major group elements is described, and the periodicity of their bond energies is demonstrated. In general, the total bond energy can be calculated as the sum of a covalent contribution and an ionic contribution. The covalent contribution is calculated from homonuclear single bond energies and bond length. The ionic contribution is calculated simply from Coulomb's law. The relative weights of these contributions are evaluated from the partial charges calculated from the principle of electronegativity equalization. The results permit new insight into the nature of chemical bonding, and especially suggest the possibility of significant improvement over the ionic model for solids.

Principle of electronegativity equalization. Part 1.—Bond moments and force constants

Principle of electronegativity equalization. Part 1.—Bond moments and force constants