Density functional reactivity indices in orbital and atomic resolutions related to the selectivity and site-reactivity

Methodological backgrounds of the orbital [1] and atomic [2, 3] chemical reactivity descriptors defined within density functional theory (DFT) will be presented. The relation of these methods to the other used approaches within the reactivity theory will be reviewed as well. Then, illustration of how these techniques are applied to describe the selectivity of compounds used as reagents in two reactions of interest in organic synthesis will be given. Mainly the values of orbital (see as an example Figure I taken from ref [3]) and atomic fukui indices for concurrent centers assumed to be involved in these reactions will be rationalized and discussed.