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Understanding Chemical Reactivity: The Case for Atom, Proton and Methyl Transfers
Author(s) -
Arnaut Luis G.,
Formosinho Sebastião J.
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200701986
Subject(s) - reactivity (psychology) , proton , chemistry , field (mathematics) , molecule , computational chemistry , atom (system on chip) , chemical physics , chemical reaction , electronic structure , computer science , organic chemistry , physics , quantum mechanics , mathematics , medicine , alternative medicine , pathology , pure mathematics , embedded system
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.