Fukui Function of Electrophiles and Nucleophiles : A New Method for Study of Metal Ligand Interaction

Abstract

Fukui function values at different sites in a number of nucleophiles and at metal in metal halides have been evaluated with the help of computational chemistry using Extended Hackle method. The relative donor ability of nucleophiles and acceptor strength of electrophiles have been explained with the help of these values. The metal-ligand bond strength has been demonstrated with the diference in Fukui function values of acid and base by the equation Df–f + = | f^– – f⁺|}. The results have been compared with the results of DFT calculations and softness parameters. The results are dependable and are also in conformity with charge transfer (DN) and energy lowering (DE) calculations.