4. Some illustrations
This section outlines and discusses some of the applications of chemical reactivity descriptors and electronic activity descriptors that come into play during a chemical reaction. For more information on the computational methods used in the studies presented in this section, readers are invited to consult the bibliographical references cited in the For further information section.
4.1 Global reactivity: selecting reaction partners
Selectivity of reaction partners is very important when there are several reaction channels, as, for example, in catalytic reactions where the catalyst can react with several reagents, only one of which will lead to the intermediate that gives the reaction product, while regenerating the catalyst.
A reaction...
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