Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
| dc.contributor.author | Pérez, P | |
| dc.contributor.author | Andrés, J | |
| dc.contributor.author | Safont, VS | |
| dc.contributor.author | Tapia, O | |
| dc.contributor.author | Contreras, R | |
| dc.date.accessioned | 2025-01-21T01:30:25Z | |
| dc.date.available | 2025-01-21T01:30:25Z | |
| dc.date.issued | 2002 | |
| 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" (omega(S)(+)) and "spin-donicity" (omega(S)(-)) as global reactivity indexes. They are defined as the maximum energy change when a molecular system acquires or donates a spin number DeltaN(S) to increase (omega(S)(+)) or decrease (omega(S)(-)) 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 omega(S)(+) and omega(S)(-). 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. | |
| dc.fuente.origen | WOS | |
| dc.identifier.doi | 10.1021/jp014236g | |
| dc.identifier.eissn | 1520-5215 | |
| dc.identifier.issn | 1089-5639 | |
| dc.identifier.uri | https://doi.org/10.1021/jp014236g | |
| dc.identifier.uri | https://repositorio.uc.cl/handle/11534/96747 | |
| dc.identifier.wosid | WOS:000175831400017 | |
| dc.issue.numero | 21 | |
| dc.language.iso | en | |
| dc.pagina.final | 5357 | |
| dc.pagina.inicio | 5353 | |
| dc.revista | Journal of physical chemistry a | |
| dc.rights | acceso restringido | |
| dc.subject.ods | 03 Good Health and Well-being | |
| dc.subject.odspa | 03 Salud y bienestar | |
| dc.title | Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena | |
| dc.type | artículo | |
| dc.volumen | 106 | |
| sipa.index | WOS | |
| sipa.trazabilidad | WOS;2025-01-12 |