Understanding chemical reactivity: the case for atom, proton and methyl transfers.
The concept of "chemical reactivity" assumes that atoms and molecules contain the necessary information to describe their evolution over time as they transform from reactants to products. This concept was useful in the past to rationalize reactivity trends and predict the behavior of new systems. Free-energy relationships have played a central role in this field. However, electronic effects often counter the energetic effects and give rise to "anomalies" or separate correlations. We discuss a quantification of the concept of "chemical reactivity", emphasizing the role of molecular and electronic factors in chemistry.
Arnaut
Luis G
LG
Chemistry Department, University of Coimbra, 3049 Coimbra Codex, Portugal. lgarnaut@ci.uc.pt
Formosinho
Sebastião J
SJ