Thermochemical electronegativities of the elements

Christian Tantardini, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

Electronegativity is a key property of the elements. Being useful in rationalizing stability, structure and properties of molecules and solids, it has shaped much of the thinking in the fields of structural chemistry and solid state chemistry and physics. There are many definitions of electronegativity, which can be roughly classified as either spectroscopic (these are defined for isolated atoms) or thermochemical (characterizing bond energies and heats of formation of compounds). The most widely used is the thermochemical Pauling’s scale, where electronegativities have units of eV−1/2. Here we identify drawbacks in the definition of Pauling’s electronegativity scale—and, correcting them, arrive at our thermochemical scale, where electronegativities are dimensionless numbers. Our scale displays intuitively correct trends for the 118 elements and leads to an improved description of chemical bonding (e.g., bond polarity) and thermochemistry.

Original languageEnglish
Article number2087
JournalNature Communications
Volume12
Issue number1
DOIs
Publication statusPublished - Dec 2021

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