REACTIVITY INDEXES IN DENSITY-FUNCTIONAL THEORY - A NEW EVALUATION OFTHE CONDENSED FUKUI FUNCTION BY NUMERICAL-INTEGRATION

The condensed Fukui functions fk of maleimide ( 1H-pyrrole-2,5-dione) have been calculated using a numerical integration scheme implemented in the deMon program package. The condensed functions show that soft n ucleophiles interact with the alpha carbon atoms, whereas hard nucleop hiles interact with the carbonyl carbon atoms, in accordance with the experimental evidence. The present method yields extremely few dispers ed values of f(k), whatever the basis sets, the numerical grids, and t he exchange-correlation functionals used. Finally, the validity of the method has been successfully tested on a set of organic and organomet allic molecules.