title: Variation of the Electrophilicity Index along the Reaction Path.
abstract: Some exact conditions for the extremals of the electrophilicity index, ω = μ(2)/2η (Parr, R. G.; von Szentpály, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate, have been carefully examined. Implications within the widely used finite difference approximation for the density-functional based reactivity descriptors, their relationship with the maximum hardness principle, and the reliability of the general relationships have been tested in the framework of computational evidence for some simple systems of chemical interest.
authors: Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello, República 217, Santiago, Chile.|Department of Chemistry, Indian Institute of Technology, Kharagpur, 721 302, India.|Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile.
authors: Eduardo
authors: E
authors: Chamorro
authors: Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello, República 217, Santiago, Chile.|Department of Chemistry, Indian Institute of Technology, Kharagpur, 721 302, India.|Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile.
authors: Pratim K
authors: PK
authors: Chattaraj
authors: Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello, República 217, Santiago, Chile.|Department of Chemistry, Indian Institute of Technology, Kharagpur, 721 302, India.|Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile.
authors: Patricio
authors: P
authors: Fuentealba