TY - JOUR

T1 - A relationship between the molecular polarizability, molecular dipole moment and atomic electronegativities in AB and ABn molecules

AU - Dinur, Uri

N1 - Funding Information:
This work was supported in part by the Basic Research Foundation administered by the Israel Academy of Sciences and Humanities.

PY - 1994/1/14

Y1 - 1994/1/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0003202665&partnerID=8YFLogxK

U2 - 10.1016/0166-1280(94)80188-6

DO - 10.1016/0166-1280(94)80188-6

M3 - Article

AN - SCOPUS:0003202665

VL - 303

SP - 227

EP - 237

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - C

ER -