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 | Inglés |
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Páginas (desde-hasta) | 5353-5357 |
Número de páginas | 5 |
Publicación | Journal of Physical Chemistry A |
Volumen | 106 |
N.º | 21 |
DOI | |
Estado | Publicada - 30 may. 2002 |
Áreas temáticas de ASJC Scopus
- Química física y teórica