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Download fileElectronegativity Seen as the Ground-State Average Valence Electron Binding Energy
journal contribution
posted on 2018-11-30, 00:00 authored by Martin Rahm, Tao Zeng, Roald HoffmannWe
introduce a new electronegativity scale for atoms, based consistently
on ground-state energies of valence electrons. The scale is closely
related to (yet different from) L. C. Allen’s, which is based
on configuration energies. Using a combination of literature experimental
values for ground-state energies and ab initio-calculated
energies where experimental data are missing, we are able to provide
electronegativities for elements 1–96. The values are slightly
smaller than Allen’s original scale, but correlate well with
Allen’s and others. Outliers in agreement with other scales
are oxygen and fluorine, now somewhat less electronegative, but in
better agreement with their chemistry with the noble gas elements.
Group 11 and 12 electronegativities emerge as high, although Au less
so than in other scales. Our scale also gives relatively high electronegativities
for Mn, Co, Ni, Zn, Tc, Cd, Hg (affected by choice of valence state),
and Gd. The new electronegativities provide hints for new alloy/compound
design, and a framework is in place to analyze those energy changes
in reactions in which electronegativity changes may not be controlling.