Published in

Elsevier, Journal of Molecular Structure: THEOCHEM, (501-502), p. 379-388, 2000

DOI: 10.1016/s0166-1280(99)00448-0

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Correlation of bond orders and softnesses

Journal article published in 2000 by Jg G. Angyan ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

An analytically established approximate linear relationship between covalent bond orders (atomic charge–charge correlations) and canonical ensemble softness kernels (atomic charge flow polarizabilities) has been studied in a series of Y-conjugated molecules and ions (BX3, CX2Y, NX2Y, SO3, PO3, X, Y=F, Cl, O). The proportionality coefficients, identified as mean excitation energies, depend on the nature of the atom or bond. The present calculations seem to confirm the predicted relationship and reflect the plausible fact that electrons flow most easily between covalently bonded atoms. Quite large softness matrix elements and covalent bond orders of about 0.2 were observed between nonbonded pairs of easily polarizable ligand atoms.