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J Phys Chem A. 2007 Mar 15;111(10):1966-70. Epub 2007 Feb 17.

Electrodonating and electroaccepting powers.

Author information

1
Departamento de Química, División de Ciencias BAsicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A. P. 55-534, México, D. F. 09340, México. jlgm@xanum.uam.mx

Abstract

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 (omega-) and the electroaccepting (omega+) powers may be defined as omega-/+ = (mu-/+)2/2eta-/+, where mu-/+ are the chemical potentials and eta-/+ are the chemical hardnesses, in their corresponding intervals. Approximate expressions for omega- and omega+ in terms of the ionization potential I and the electron affinity A are established by assuming that eta- = eta+ = eta = mu+ - mu-. The functions omega-/+(r) = omega-/+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.

PMID:
17305319
DOI:
10.1021/jp065459f

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