Department of Chemistry

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Collection consists of research, scholarship and publications produced by graduate students and faculty members of the Department of Chemistry.

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Electronegativity Seen as the Ground State Average Valence Electron Binding Energy
(American Chemical Society, 2018-11-30) Rahm, Martin; Zeng, Tao; Hoffmann, Roald
We introduce a new electronegativity scale for the 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 high level 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. Groups 11 and 12 electronegativities emerge as high, though Au less so than in other scales. Our scale also gives relatively high electronegativities for Mn, Co, Ni, Zn, 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.