Use of Local Softness for the Interpretation of Reaction Mechanisms
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چکیده
The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbital theory.
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تاریخ انتشار 2002