Phenomenological chemical reactivity theory for mobile electrons
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2010Metadata
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González Suárez, Mauricio
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Phenomenological chemical reactivity theory for mobile electrons
Abstract
We present herein a model to deal with the
chemical reactivity, selectivity and site activation concepts
of p electron systems derived by merging the classical
Coulson–Longuet-Higgins response function theory based
on the Hu¨ckel molecular orbital (HMO) theory and the
conceptual density functional theory. HMO-like expressions
for the electronic chemical potential, chemical
hardness and softness, including their local counterparts,
atomic and bond Fukui functions and non-local response
functions are derived. It is shown that sophisticated nonlocal
concepts as site activation may be cast into deeper
physical grounds by introducing a simplified version of
static response functions. In this way, useful quantities such
as self and mutual polarizabilities originally defined
through the HMO parameters can be redefined as self and
mutual softnesses. The model is illustrated by discussing
the classical Hammett free energy relationship describing
inductive substituent effects on the reactivity of benzoic
acids.
Patrocinador
This work received financial support from
Fondecyt, Grant 1070715. M.G. is grateful to Doctorado en
Fisicoquı´mica Molecular and to Departamento de Ciencias Fı´sicas,
Universidad Andres Bello. A.A. acknowledges financial support from
project USM 130922.
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Theor Chem Acc (2010) 126:45–54
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