Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

Aromaticity is a key concept in physical organic chemistry. 1-4 It has been shown to be a
useful quantity in the rationalization of structure, stability, and reactivity of many molecules …

Regional electrophilicity at the active sites of the reagents involved in polar Diels− Alder
processes may be described on a quantitative basis using an extension of the global …

The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …

Hardness and electrophilicity values for several molecules involved in different chemical
reactions are calculated at various levels of theory and by using different basis sets. Effects …

Density Functional Theory is situated within the evolution of Quantum Chemistry as a
facilitator of computations and a provider of new, chemical insights. The importance of the …

The aromaticity and the regiochemistry of several 1, 3-dipolar cycloadditions have been
studied computationally. It is found that all the transition structures associated with concerted …

The regioselectivity for a series of four 1, 3-dipolar cycloaddition reactions has been studied
using global and local reactivity indexes. The results of the theoretical analysis suggest that …

We review in this chapter the applications of theoretical scales of global and local
electrophilicity to rationalize the reactivity and selectivity for a significant number of reactions …

Global hardness and softness and the associated hard/soft acid/base (HSAB) principle have
been used to explain many experimental observed reactivity patterns and these concepts …