Electron localization function analysis substituent

Several research groups have also used theoretical methods in an effort to understand the activating and deactivating effects of the substituents in S Ar reactions. For example, Galabov and coworkers have developed a computational approach for determining electrophile affinity, Ea, as a measure to determine arene reactivity and positional selectivity in S Ar reactions [36]. Other recent approaches to this problem include the development of reactive hybrid orbital analysis [37], the topological analysis of electron localization function [38], the calculations of electrostatic potentials at the arene carbons [39], and several other methods. A comprehensive summary of this area is beyond the scope of this chapter however, the interested reader may consult one of the recent reviews of this topic [40]. 

Polo V, Andres J (2007) Lewis acid and substituent effects on the molecular mechanism for the nazarov reaction of penta-l,4-dien-3-one and derivatives. A topological analysis based on the combined use of electron localization function and catastrophe theory. J Chem Thetny Comput 3 816-823... 

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