Perturbative perspectives on the chemical reaction prediction problem

Abstract When a molecule is in the presence of a chemical reagent, the external potential and the number of electrons in the molecule change. This leads to perturbative perspectives on chemical reactivity, wherein the response of a molecule to various “model perturbations” of the external potential and number of electrons is used to predict its reactivity. The perturbative perspective allows one to treat indices associated with conceptual density functional theory in a unified way. Here we concentrate on the implications of the perturbative perspective in describing regioselectivity and certain global properties of molecules, specifically, their electrophilicity, nucleofugality, and electrofugality. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005