LEWIS ACID-BASE REACTIVITY BY X-ALPHA CALCULATIONS

Within the framework configured by the Pearson's hard and soft acids a nd bases principle, Fukui's frontier electron theory and the X-Alpha M SW method, equations to evaluate electronegativities, absolute hardnes s and Fukui indexes of reactions -chemical reactivity parameters- are proposed and compared their advantages with respect to known expressio ns for them. Results have been obtained for several Lewis acids and ba ses from the deduced equations. Calculated parameters show good correl ation with the experimentally known behaviour as Lewis acids and bases of the studied molecules.