Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
Author | dc.contributor.author | Guerra, Doris | es_CL |
Author | dc.contributor.author | Andrés, Juan | es_CL |
Author | dc.contributor.author | Chamorro, Eduardo | es_CL |
Author | dc.contributor.author | Pérez López, Patricia | es_CL |
Admission date | dc.date.accessioned | 2008-05-08T11:54:40Z | |
Available date | dc.date.available | 2008-05-08T11:54:40Z | |
Publication date | dc.date.issued | 2007 | es_CL |
Cita de ítem | dc.identifier.citation | THEORETICAL CHEMISTRY ACCOUNTS Vol. 118 AUG 2007 2 325-335 | es_CL |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118685 | |
General note | dc.description | Artículo de publicación ISI | es_CL |
Abstract | dc.description.abstract | Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = -NO2 , -CN, -CHO, -F, -H, -CH3 , -OH, -OCH3 , -NH2 ; X = -F, -Cl, -Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely f(NS,k)(+) and f(SS,k)(+). For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global (omega(N)) and local electrophilicity index (omega(N,C)), and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. | es_CL |
Lenguage | dc.language.iso | en | es_CL |
Keywords | dc.subject | philicity | es_CL |
Area Temática | dc.subject.other | Chemistry, Physical | es_CL |
Título | dc.title | Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory | es_CL |
Document type | dc.type | Artículo de revista |
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