Elsevier, Journal of Molecular Structure: THEOCHEM, (501-502), p. 379-388, 2000
DOI: 10.1016/s0166-1280(99)00448-0
Full text: Unavailable
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.