| Publikationstyp: | Beitrag in wissenschaftlicher Zeitschrift |
| Art der Begutachtung: | Peer review (Publikation) |
| Titel: | Pincer-type Heck catalysts and mechanisms based on PdIV intermediates : a computational study |
| Autor/-in: | Blacque, Olivier Frech, Christian M. |
| DOI: | 10.1002/chem.200902091 |
| Erschienen in: | Chemistry - A European Journal |
| Band(Heft): | 16 |
| Heft: | 5 |
| Seite(n): | 1521 |
| Seiten bis: | 1531 |
| Erscheinungsdatum: | 2010 |
| Verlag / Hrsg. Institution: | Wiley |
| ISSN: | 0947-6539 1521-3765 |
| Sprache: | Englisch |
| Schlagwörter: | Catalysis; Computer simulation; Kinetics; Molecular structure; Organometallic compounds; Palladium; Stereoisomerism; Stilbenes |
| Fachgebiet (DDC): | 540: Chemie |
| Zusammenfassung: | Pincer-type palladium complexes are among the most active Heck catalysts. Due to their exceptionally high thermal stability and the fact that they contain Pd(II) centers, controversial Pd(II)/Pd(IV) cycles have been often proposed as potential catalytic mechanisms. However, pincer-type Pd(IV) intermediates have never been experimentally observed, and computational studies to support the proposed Pd(II)/Pd(IV) mechanisms with pincer-type catalysts have never been carried out. In this computational study the feasibility of potential catalytic cycles involving Pd(IV) intermediates was explored. Density functional calculations were performed on experimentally applied aminophosphine-, phosphine-, and phosphite-based pincer-type Heck catalysts with styrene and phenyl bromide as substrates and (E)-stilbene as coupling product. The potential-energy surfaces were calculated in dimethylformamide (DMF) as solvent and demonstrate that Pd(II)/Pd(IV) mechanisms are thermally accessible and thus a true alternative to formation of palladium nanoparticles. |
| URI: | https://digitalcollection.zhaw.ch/handle/11475/10474 |
| Volltext Version: | Publizierte Version |
| Lizenz (gemäss Verlagsvertrag): | Lizenz gemäss Verlagsvertrag |
| Departement: | Life Sciences und Facility Management |
| Enthalten in den Sammlungen: | Publikationen Life Sciences und Facility Management |
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Blacque, O., & Frech, Christian M. (2010). Pincer-type Heck catalysts and mechanisms based on PdIV intermediates : a computational study. Chemistry - A European Journal, 16(5), 1521–1531. https://doi.org/10.1002/chem.200902091
Blacque, O. and Frech, Christian M. (2010) ‘Pincer-type Heck catalysts and mechanisms based on PdIV intermediates : a computational study’, Chemistry - A European Journal, 16(5), pp. 1521–1531. Available at: https://doi.org/10.1002/chem.200902091.
O. Blacque and Christian M. Frech, “Pincer-type Heck catalysts and mechanisms based on PdIV intermediates : a computational study,” Chemistry - A European Journal, vol. 16, no. 5, pp. 1521–1531, 2010, doi: 10.1002/chem.200902091.
BLACQUE, Olivier und Christian M. FRECH, 2010. Pincer-type Heck catalysts and mechanisms based on PdIV intermediates : a computational study. Chemistry - A European Journal. 2010. Bd. 16, Nr. 5, S. 1521–1531. DOI 10.1002/chem.200902091
Blacque, Olivier, and Christian M. Frech. 2010. “Pincer-Type Heck Catalysts and Mechanisms Based on PdIV Intermediates : A Computational Study.” Chemistry - A European Journal 16 (5): 1521–31. https://doi.org/10.1002/chem.200902091.
Blacque, Olivier, and Christian M. Frech. “Pincer-Type Heck Catalysts and Mechanisms Based on PdIV Intermediates : A Computational Study.” Chemistry - A European Journal, vol. 16, no. 5, 2010, pp. 1521–31, https://doi.org/10.1002/chem.200902091.
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