Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena

Patricia Pérez, Juan Andrés, V. S. Safont, O. Tapia, Renato Contreras

Resultado de la investigación: Article

50 Citas (Scopus)

Resumen

For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" (ωS +) and "spin-donicity" (ωS -) as global reactivity indexes. They are defined as the maximum energy change when a molecular system acquires or donates a spin number ΔNS to increase (ωS +) or decrease (ωS -) its spin multiplicity. The spin transformation of chemically reactive species induced by the interaction of these molecules with external spin carriers-a phenomenon known as spin catalysis-is discussed on the basis of an absolute scale for ωS + and ωS -. As an illustration of the method, a selection of paramagnetic and diamagnetic molecules, commonly used as spin catalyst, is classified within this scale and the hierarchy obtained is compared with the available experimental information.

Idioma originalEnglish
Páginas (desde-hasta)5353-5357
Número de páginas5
PublicaciónJournal of Physical Chemistry A
Volumen106
N.º21
DOI
EstadoPublished - 30 may 2002

Huella dactilar

Catalysis
catalysis
Molecules
Density functional theory
Chemical reactions
Catalysts
hierarchies
molecules
chemical reactions
reactivity
density functional theory
catalysts

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Pérez, Patricia ; Andrés, Juan ; Safont, V. S. ; Tapia, O. ; Contreras, Renato. / Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena. En: Journal of Physical Chemistry A. 2002 ; Vol. 106, N.º 21. pp. 5353-5357.
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Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena. / Pérez, Patricia; Andrés, Juan; Safont, V. S.; Tapia, O.; Contreras, Renato.

En: Journal of Physical Chemistry A, Vol. 106, N.º 21, 30.05.2002, p. 5353-5357.

Resultado de la investigación: Article

TY - JOUR

T1 - Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena

AU - Pérez, Patricia

AU - Andrés, Juan

AU - Safont, V. S.

AU - Tapia, O.

AU - Contreras, Renato

PY - 2002/5/30

Y1 - 2002/5/30

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AB - For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" (ωS +) and "spin-donicity" (ωS -) as global reactivity indexes. They are defined as the maximum energy change when a molecular system acquires or donates a spin number ΔNS to increase (ωS +) or decrease (ωS -) its spin multiplicity. The spin transformation of chemically reactive species induced by the interaction of these molecules with external spin carriers-a phenomenon known as spin catalysis-is discussed on the basis of an absolute scale for ωS + and ωS -. As an illustration of the method, a selection of paramagnetic and diamagnetic molecules, commonly used as spin catalyst, is classified within this scale and the hierarchy obtained is compared with the available experimental information.

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