Electrodonating and Electroaccepting Powers

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (10), p.1966-1970
• Main Authors: Gázquez, José L, Cedillo, Andrés, Vela, Alberto
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp065459f

By introducing an electron bath that represents the chemical environment in which a chemical species is immersed, and by making use of the second-order Taylor series expansions of the energy as a function of the number of electrons in the intervals between N − 1 and N, and N and N + 1, we show that the electrodonating (ω-) and the electroaccepting (ω+) powers may be defined as ω∓ = (μ∓)2/2η∓, where μ∓ are the chemical potentials and η∓ are the chemical hardnesses, in their corresponding intervals. Approximate expressions for ω- and ω+ in terms of the ionization potential I and the electron affinity A are established by assuming that η- = η+ = η = μ+ − μ-. The functions ω∓(r) = ω∓ f  ∓(r), where f  ∓(r) are the directional Fukui functions, derived from a functional Taylor series for the energy functional truncated at second order, represent the local electrodonating and electroaccepting powers.