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Two views on the protonation regioselectivity

As seen above, the topology of the ELF suggests that the most favoured protonation site can be found by using a least topological change principle which states that  [Pg.89]

We now turn to the reactivity indices defined within the framework of density functional theory (DFT). The validity and applicability of these indices have been discussed in several recent studies by different This is a different way of decom- [Pg.89]

The condensed Fnkni functions fk of a A th atom in a molecule with N electrons are defined by eqnations 27a and 27b  [Pg.90]

The local softness has been applied with much success in interpreting and predicting the regio-selectivities of different types of organic reactions including radical additions , nucleophilic additions , pericyclic [2 + i]330-333 2 + 2] and [3 + 2] additions, hydrogen shifts and internal rotations. .  [Pg.90]

In the parent phenol for which the local indices are summarized in Table 28, the values for the C5 and Cg atoms are also close to those for C3 and C2, respectively, and [Pg.90]


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