Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
Author
dc.contributor.author
Pérez, Patricia
Author
dc.contributor.author
Andrés, Juan
Author
dc.contributor.author
Safont, V. S.
Author
dc.contributor.author
Tapia, O.
Author
dc.contributor.author
Contreras Ramos, Renato
Admission date
dc.date.accessioned
2018-12-20T14:26:51Z
Available date
dc.date.available
2018-12-20T14:26:51Z
Publication date
dc.date.issued
2002
Cita de ítem
dc.identifier.citation
Journal of Physical Chemistry A, Volumen 106, Issue 21, 2018, Pages 5353-5357
Identifier
dc.identifier.issn
10895639
Identifier
dc.identifier.other
10.1021/jp014236g
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/156027
Abstract
dc.description.abstract
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.