Philicity indices within the spin-polarized density-functional theory framework.
The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, omega(N) identical with (mu(N))(2)(2eta(NN)), are introduced in order to define the capability of a system to acquire or donate electrons in a process at constant spin number. The spin-philicity/spin-donicity indices, omega(S)(+/-) identical with (mu(S) (+/-))(2)(2eta(SS)), are examined and rationalized here as the philicity of a given system to change its spin-polarization state, as being defined through the spin potential mu(S) and spin hardness eta(SS) for a process at constant number of electrons. The local extension of these indices has been also outlined and numerical results have been discussed on the analysis of the electrophilic nature of some simple carbene systems both in the singlet and triplet states.
Chamorro
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Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Nacional Andrés Bello, Avenida República 275, Santiago, Chile. echamorro@unab.cl
Pérez
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De Proft
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Geerlings
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