Electronegativity Seen as the Ground State Average Valence Electron Binding Energy

dc.contributor.authorRahm, Martin
dc.contributor.authorZeng, Tao
dc.contributor.authorHoffmann, Roald
dc.date.accessioned2020-04-17T20:52:11Z
dc.date.available2020-04-17T20:52:11Z
dc.date.issued2018-11-30
dc.description.abstractWe 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.en_US
dc.identifier.citationJournal of the American Chemical Society 141 (2019): 342-351.en_US
dc.identifier.urihttps://doi.org/10.1021/jacs.8b10246en_US
dc.identifier.urihttps://hdl.handle.net/10315/37197
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights.articlehttps://pubs.acs.org/doi/10.1021/jacs.8b10246en_US
dc.rights.journalhttps://pubs.acs.org/journal/jacsaten_US
dc.rights.publisherhttps://pubs.acs.org/en_US
dc.subjectchemical bondingen_US
dc.subjectenergy partitioningen_US
dc.subjectenergy decomposition analysisen_US
dc.subjectexperimental quantum chemistryen_US
dc.subjectchemical descriptorsen_US
dc.titleElectronegativity Seen as the Ground State Average Valence Electron Binding Energyen_US
dc.typeArticleen_US

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