A relationship between the molecular polarizability, molecular dipole moment and atomic electronegativities in AB and ABn molecules

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Abstract

Electronegativity equalization considerations applied to diatomics and ABn molecules of Cnv, symmetry lead to a simple relationship between the static molecular dipole moment m0, the static polarizability α along the principal axis and the electronegativity difference ΔX between atoms A and B. The relationship is α = m0 R/ΔX where R is the bond length (or height in the case of ABn). Ab initio calculations are used to assess this equation. For single bonds it is found that ΔX is remarkably constant over a range of bond lengths, or moderately changing at most. However, ΔX is found to be sensitive to valence coordinates that can modify the hybridization of the atoms. For equilibrium structures the electronegativity differences determined in this work are found to be within the range spanned by other scales.

Original languageEnglish
Pages (from-to)227-237
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume303
Issue numberC
DOIs
StatePublished - 14 Jan 1994

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