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Titolo:
Regioselectivity of the nucleophilic addition to (eta(3)-allyl) palladium complexes. A theoretical study
Autore:
Delbecq, F; Lapouge, C;
Indirizzi:
Inst Rech Catalyse, F-69626 Villeurbanne, France Inst Rech Catalyse Villeurbanne France F-69626 9626 Villeurbanne, France Ecole Normale Super Lyon, F-69364 Lyon 07, France Ecole Normale Super Lyon Lyon France 07 er Lyon, F-69364 Lyon 07, France
Titolo Testata:
ORGANOMETALLICS
fascicolo: 14, volume: 19, anno: 2000,
pagine: 2716 - 2723
SICI:
0276-7333(20000710)19:14<2716:ROTNAT>2.0.ZU;2-1
Fonte:
ISI
Lingua:
ENG
Soggetto:
PI-ALLYLPALLADIUM COMPLEXES; (ETA(3)-ALLYL)PALLADIUM COMPLEXES; MOLECULAR-INTERACTIONS; ALLYLIC ALKYLATION; ANCILLARY LIGANDS; ATTACK; SUBSTITUTIONS; SUBSTITUENTS; DERIVATIVES; MECHANISM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
36
Recensione:
Indirizzi per estratti:
Indirizzo: Delbecq, F Inst Rech Catalyse, 2 Ave Albert Einstein, F-69626 Villeurbanne, France Inst Rech Catalyse 2 Ave Albert Einstein Villeurbanne France F-69626
Citazione:
F. Delbecq e C. Lapouge, "Regioselectivity of the nucleophilic addition to (eta(3)-allyl) palladium complexes. A theoretical study", ORGANOMETAL, 19(14), 2000, pp. 2716-2723

Abstract

Density functional calculations were performed to study the factors influencing the regioselectivity of the nucleophilic attack at allyl-Pd complexesdisymmetrically substituted by electron-donating groups. The geometries ofthe reactants and of the products obtained after NH3 addition were fully optimized, and the transition states were localized. The more disymmetrical the allylic complex, the more regioselective the reaction toward the substituted carbon. An explanation is given based on the shapes of the LUMO and HOMO of the allylic complexes. Results in better agreement with the experiments are obtained if solvent effects are introduced.

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Documento generato il 29/11/20 alle ore 16:12:12