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Computational Study on the Co-Mediated Intramolecular Pauson-Khand Reaction of Fluorinated and Chiral N-Tethered 1,7-Enynes
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Computational Study on the Co-Mediated Intramolecular Pauson-Khand Reaction of Fluorinated and Chiral N-Tethered 1,7-Enynes
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| dc.contributor.author | Escorihuela Fuentes, Jorge | |
| dc.contributor.author | Wolf, Lawrence M. | |
| dc.date.accessioned | 2023-01-18T14:27:31Z | |
| dc.date.available | 2023-01-18T14:27:31Z | |
| dc.date.issued | 2022 | |
| dc.identifier.citation | Escorihuela Fuentes, Jorge Wolf, Lawrence M. 2022 Computational Study on the Co-Mediated Intramolecular Pauson-Khand Reaction of Fluorinated and Chiral N-Tethered 1,7-Enynes Organometallics 41 18 2525 2534 | |
| dc.identifier.uri | https://hdl.handle.net/10550/85016 | |
| dc.description.abstract | The Co2(CO)8-mediated intramolecular Pauson−Khand reaction is an elegant approach to obtain cyclopentenone derivatives containing asymmetric centers. In this work, we employed density functional theory calculations at the M11/6-311+G(d,p) level of theory to investigate the mechanism and reactivity for the Pauson−Khand reaction of fluorinated and asymmetric N-tethered 1,7-enynes. The rate determining step was found to be the intramolecular alkene insertion into the carbon−cobalt bond. The stereoselectivity of the alkene insertion step was rationalized by the different transition states showing the coordination of the alkene through the Re- and Si-face. The effects of different fluorine groups and steric effects on both the alkenyl and alkynyl moieties were also theoretically investigated. | |
| dc.language.iso | eng | |
| dc.relation.ispartof | Organometallics, 2022, vol. 41, num. 18, p. 2525-2534 | |
| dc.subject | Química orgànica | |
| dc.subject | Reaccions químiques | |
| dc.subject | Energia | |
| dc.title | Computational Study on the Co-Mediated Intramolecular Pauson-Khand Reaction of Fluorinated and Chiral N-Tethered 1,7-Enynes | |
| dc.type | journal article | es_ES |
| dc.date.updated | 2023-01-18T14:27:32Z | |
| dc.identifier.doi | 10.1021/acs.organomet.2c00227 | |
| dc.identifier.idgrec | 156448 | |
| dc.rights.accessRights | open access | es_ES |
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