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 original | English |
|---|---|
| Páginas (desde-hasta) | 5353-5357 |
| Número de páginas | 5 |
| Publicación | Journal of Physical Chemistry A |
| Volumen | 106 |
| N.º | 21 |
| DOI | |
| Estado | Published - 30 may 2002 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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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
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0037198804&partnerID=8YFLogxK
U2 - 10.1021/jp014236g
DO - 10.1021/jp014236g
M3 - Article
AN - SCOPUS:0037198804
VL - 106
SP - 5353
EP - 5357
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 21
ER -