Characterization of Chemical Reactions Through Classical Concepts and DFT Descriptors

Gutiérrez-Oliva, Soledad, Jaque, Pablo, and Toro–Labbé, Alejandro; Sen, K.D.


In this paper we point out that classical concepts of reactivity in connection with DFT descriptors are adequate and powerful tools for characterizing chemical reactions. The conceptual classical model, in which a reaction proceeds from one energy minimum to another via an intermediate maximum, together with the principles of maximum hardness and minimum polarizability provide the necessary elements to discuss the activation and relaxation processes in terms of the activation chemical potential and hardness. Illustrative examples of representative systems undergoing internal rotations, intramolecular rearrangements and double proton transfer confirm the validity of this approach

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Fecha de publicación: 2002
Página de inicio: 966
Página final: 991
Idioma: english
Financiamiento/Sponsor: University of Hyderabad, India