Philicity indices within the spin-polarized density-functional theory framework

E. Chamorro, P. Pérez, F. De Proft, P. Geerlings

Resultado de la investigación: Article

31 Citas (Scopus)

Resumen

The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, ωN ≡ (μN) 2 (2 ηNN), 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, ωS± ≡ (μS±) 2 (2 ηSS), 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 μS and spin hardness ηSS 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.

Idioma originalEnglish
Número de artículo044105
PublicaciónJournal of Chemical Physics
Volumen124
N.º4
DOI
EstadoPublished - 6 feb 2006

Huella dactilar

Density functional theory
density functional theory
Spin polarization
Electrons
Hardness
carbenes
atomic energy levels
electrons
hardness
polarization
carbene

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Citar esto

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abstract = "The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, ωN ≡ (μN) 2 (2 ηNN), 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, ωS± ≡ (μS±) 2 (2 ηSS), 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 μS and spin hardness ηSS 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.",
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Philicity indices within the spin-polarized density-functional theory framework. / Chamorro, E.; Pérez, P.; De Proft, F.; Geerlings, P.

En: Journal of Chemical Physics, Vol. 124, N.º 4, 044105, 06.02.2006.

Resultado de la investigación: Article

TY - JOUR

T1 - Philicity indices within the spin-polarized density-functional theory framework

AU - Chamorro, E.

AU - Pérez, P.

AU - De Proft, F.

AU - Geerlings, P.

PY - 2006/2/6

Y1 - 2006/2/6

N2 - The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, ωN ≡ (μN) 2 (2 ηNN), 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, ωS± ≡ (μS±) 2 (2 ηSS), 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 μS and spin hardness ηSS 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.

AB - The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, ωN ≡ (μN) 2 (2 ηNN), 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, ωS± ≡ (μS±) 2 (2 ηSS), 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 μS and spin hardness ηSS 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.

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