Empirical Expression for Ionic Character and the Determination of s Hybridization from Nuclear Quadrupole Coupling Constants

An empirical expression between the amount of ionic character in a bond and the electronegativities of the atoms has been suggested. By using the ionic characters determined from this expression, the halogen nuclear quadrupole coupling constants have been interpreted to determine the percentage s hybridization of the halogen bonding orbital. The results indicate that the amount of s hybridization increases with the s hybridization of the bonding atom and with the increasing electronegativity difference of the two atoms in the bond. A qualitative explanation of these results is discussed.